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(E)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride
(E)-2-(Aminomethyl)-N,N-diethyl-1-phenylcyclopropanecarboxamide hydrochloride ID: API-28848
CAS:105310-47-2
Supplier:APIchem

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SMILES:[Cl-].O=C(N(CC)CC)[C@]1([C@@H](C1)C[NH3+])c1ccccc1	ChemMol.com
FORMULA: C15H23ClN2O
MASS: 282.8089
EXACT MASS: 282.1498910
INTERATOMIC DISTANCES

             Cl   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    5.2143     0.0000 
   N   3    3.9094     2.3942     0.0000 
   N   4    5.6678     1.7320     3.8982     0.0000 
   C   5    3.9501     1.7320     2.7321     1.7320     0.0000 
   C   6    3.7087     1.5060     1.7321     2.3941     1.0000     0.0000 
   C   7    2.9661     2.3942     2.3942     2.7320     1.0000     1.0000 
   C   8    4.2076     1.4142     1.0001     2.9093     1.9318     1.0000 
   C   9    3.9226     2.6457     3.6327     2.0000     1.0000     1.9318 
   C  10    4.8961     1.0000     2.9093     1.0000     1.0000     1.4142 
   C  11    3.1650     3.4641     3.8982     3.0000     1.7321     2.3942 
   C  12    4.8516     3.0000     4.4641     1.7320     1.7320     2.7320 
   C  13    6.5948     2.0000     4.3813     1.0000     2.6457     3.1195 
   C  14    5.6486     2.6457     4.5747     1.0000     2.0000     2.9093 
   C  15    3.5778     4.3589     4.8916     3.6056     2.6458     3.3859 
   C  16    5.1304     4.0000     5.3535     2.6457     2.6457     3.6326 
   C  17    4.5774     4.5826     5.5372     3.4641     3.0000     3.8982 
   C  18    7.3922     3.0000     5.3785     1.7321     3.4641     4.0576 
   C  19    6.5618     3.4641     5.5372     1.7320     2.9999     3.8981 
   H  20    3.2460     2.0211     1.3659     3.0113     1.5038     0.6200 
   H  21    2.7953     2.8897     2.9878     2.9046     1.2648     1.5968 
   H  22    2.4612     2.7667     2.1649     3.3214     1.5967     1.2648 
   H  23    4.7344     1.4938     1.0813     3.1743     2.4655     1.5967 
   H  24    4.6594     0.7985     1.5967     2.3919     1.7619     1.0812 
   H  25    3.8455     3.0084     0.6200     4.5138     3.2837     2.2901 
   H  26    4.5206     2.3797     0.6201     4.0250     3.0891     2.1115 
   H  27    3.3017     2.5633     0.6200     3.8679     2.4809     1.5201 
   H  28    2.5667     3.5192     3.5562     3.3533     1.8397     2.2456 
   H  29    5.3377     2.7431     4.5069     1.2347     1.8396     2.8015 
   H  30    6.3046     1.4331     3.8273     1.0813     2.4059     2.7017 
   H  31    7.0790     2.1943     4.5791     1.5968     3.1512     3.4983 
   H  32    5.5098     3.1512     4.8909     1.5967     2.1943     3.1743 
   H  33    5.0324     2.4059     4.0993     1.0812     1.4331     2.3918 
   H  34    3.3312     4.8708     5.1761     4.2100     3.1408     3.7853 
   H  35    5.7445     4.3433     5.8701     2.8292     3.1407     4.1393 
   H  36    4.9298     5.1927     6.1399     4.0130     3.6200     4.5138 
   H  37    6.8202     3.1995     5.4176     1.5200     3.0633     3.8678 
   H  38    7.1398     4.0130     6.1399     2.2901     3.6200     4.5138 
   H  39    6.3536     3.8121     5.7217     2.1114     3.0633     4.0249 
   H  40    7.7621     3.0634     5.4559     2.1115     3.8121     4.2868 
   H  41    7.9096     3.6200     5.9972     2.2901     4.0130     4.6521 
   H  42    7.0575     3.0634     5.3721     1.5201     3.1995     3.9142 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.9318     0.0000 
   C   9    1.4142     2.9093     0.0000 
   C  10    1.9318     1.9318     1.7320     0.0000 
   C  11    1.5060     3.3859     1.0001     2.6458     0.0000 
   C  12    2.3942     3.6326     1.0000     2.0000     1.7321     0.0000 
   C  13    3.6326     3.3858     2.9999     1.7320     4.0000     2.6457 
   C  14    2.9093     3.6326     1.7320     1.7320     2.6458     1.0000 
   C  15    2.5036     4.3813     1.7321     3.4641     1.0000     2.0000 
   C  16    3.1196     4.5747     1.7320     3.0000     2.0000     1.0000 
   C  17    3.1623     4.8916     2.0000     3.6055     1.7321     1.7320 
   C  18    4.4641     4.3813     3.6055     2.6458     4.5826     3.0000 
   C  19    3.8982     4.5747     2.6457     2.6457     3.4641     1.7320 
   H  20    1.0313     1.0312     2.3053     2.0342     2.5372     3.2006 
   H  21    0.6200     2.5501     1.1742     2.2647     0.9216     2.1648 
   H  22    0.6200     1.9768     1.9934     2.4655     1.8559     2.9877 
   H  23    2.5500     0.6200     3.4606     2.2647     3.9907     4.1138 
   H  24    2.0797     0.6199     2.7606     1.4678     3.4016     3.3448 
   H  25    2.8242     1.6200     4.1394     3.5217     4.3028     5.0106 
   H  26    2.9035     1.1767     4.0434     3.0772     4.4071     4.8043 
   H  27    1.9501     1.1767     3.2883     2.8686     3.4262     4.1887 
   H  28    1.2564     3.1866     1.4158     2.8292     0.6200     2.2901 
   H  29    2.6814     3.6000     1.4157     1.7732     2.2901     0.6200 
   H  30    3.3448     2.8427     2.9561     1.4156     3.9400     2.8114 
   H  31    4.1138     3.6083     3.5889     2.1829     4.5876     3.2657 
   H  32    2.9757     3.9967     1.6278     2.1829     2.3875     0.6592 
   H  33    2.3014     3.1996     1.1266     1.4155     2.0783     0.6592 
   H  34    2.8388     4.7624     2.2901     4.0130     1.4158     2.6200 
   H  35    3.6973     5.0484     2.2900     3.3533     2.6200     1.4158 
   H  36    3.7556     5.5087     2.6200     4.2100     2.2901     2.2901 
   H  37    4.0249     4.4293     2.9082     2.5121     3.8121     2.1114 
   H  38    4.5138     5.1697     3.2380     3.2380     4.0131     2.2901 
   H  39    3.8678     4.7964     2.5120     2.9083     3.1995     1.5200 
   H  40    4.8042     4.4760     4.0750     2.9083     5.0676     3.5505 
   H  41    5.0106     4.9994     4.0601     3.2380     5.0105     3.3533 
   H  42    4.1887     4.3734     3.1879     2.5121     4.1340     2.4825 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    4.5826     3.0000     0.0000 
   C  16    3.4641     1.7320     1.7321     0.0000 
   C  17    4.3589     2.6457     1.0001     1.0000     0.0000 
   C  18    1.0001     2.0000     5.0001     3.6056     4.5826     0.0000 
   C  19    2.0000     1.0000     3.6055     2.0000     2.9999     1.7321 
   H  20    3.7342     3.4815     3.5342     4.0370     4.1738     4.6770 
   H  21    3.8685     2.8663     1.9048     2.7323     2.6337     4.6124 
   H  22    4.1905     3.5292     2.8051     3.6538     3.5807     5.0512 
   H  23    3.4822     3.9967     4.9823     5.0814     5.4562     4.4804 
   H  24    2.7877     3.1997     4.3689     4.3249     4.7597     3.7866 
   H  25    4.9994     5.1697     5.2788     5.8701     5.9865     5.9972 
   H  26    4.3734     4.7966     5.4063     5.7347     5.9967     5.3721 
   H  27    4.4760     4.4293     4.4042     5.0203     5.1117     5.4559 
   H  28    4.3433     3.1408     1.4158     2.6200     2.2901     5.0105 
   H  29    2.0699     0.3800     2.6200     1.4158     2.2900     2.3801 
   H  30    0.6200     2.0296     4.6340     3.7221     4.5430     1.5968 
   H  31    0.6201     2.3452     5.1958     4.0762     4.9780     1.0813 
   H  32    2.3451     0.6200     2.5564     1.1266     2.0783     2.5068 
   H  33    2.0295     0.6200     2.5563     1.6279     2.3875     2.5069 
   H  34    5.1927     3.6200     0.6200     2.2901     1.4158     5.6200 
   H  35    3.5191     1.8397     2.2901     0.6200     1.4157     3.4849 
   H  36    4.8707     3.1407     1.4158     1.4158     0.6200     5.0104 
   H  37    1.4956     1.1766     4.0750     2.5557     3.5504     1.1121 
   H  38    2.3716     1.6200     4.0602     2.3716     3.3533     1.8397 
   H  39    2.5558     1.1766     3.1879     1.4955     2.4824     2.3521 
   H  40    1.1767     2.5558     5.5456     4.2047     5.1724     0.6200 
   H  41    1.6200     2.3716     5.3371     3.8242     4.8212     0.6200 
   H  42    1.1766     1.4956     4.4739     3.0148     4.0019     0.6200 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    4.4778     0.0000 
   H  21    3.8109     1.6371     0.0000 
   H  22    4.5176     0.9473     0.9498     0.0000 
   H  23    4.8909     1.6370     3.1671     2.5843     0.0000 
   H  24    4.0994     1.4136     2.6639     2.2930     0.7970     0.0000 
   H  25    6.1399     1.8351     3.3815     2.4847     1.6309     2.2127 
   H  26    5.7218     1.8770     3.5140     2.7420     0.8924     1.6343 
   H  27    5.4176     0.9886     2.5050     1.6198     1.5201     1.7880 
   H  28    4.0130     2.2373     0.6503     1.4135     3.8056     3.3142 
   H  29    1.2347     3.3424     2.5766     3.2983     4.0123     3.2192 
   H  30    2.5069     3.2988     3.6677     3.8583     2.8912     2.2311 
   H  31    2.5069     4.0958     4.3999     4.6423     3.6000     2.9905 
   H  32    1.0812     3.6968     2.8017     3.5842     4.4181     3.6262 
   H  33    1.5968     2.9345     2.2468     2.9208     3.6260     2.8369 
   H  34    4.2100     3.8485     2.2191     3.0273     5.3755     4.8126 
   H  35    1.7732     4.5801     3.3377     4.2480     5.5238     4.7477 
   H  36    3.3532     4.7747     3.2068     4.1459     6.0754     5.3795 
   H  37    0.6200     4.4737     4.0311     4.6418     4.6748     3.9029 
   H  38    0.6201     5.0962     4.4090     5.1327     5.4638     4.6777 
   H  39    0.6200     4.5668     3.6831     4.4765     5.1726     4.3756 
   H  40    2.3521     4.8975     5.0149     5.3665     4.4895     3.8619 
   H  41    1.8397     5.2721     5.1175     5.6079     5.0995     4.4062 
   H  42    1.1121     4.5313     4.2624     4.7955     4.5565     3.8121 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    0.8768     1.2400     0.0000 
   H  28    3.8982     4.1077     3.0314     0.0000 
   H  29    5.0867     4.7749     4.3122     2.8059     0.0000 
   H  30    4.4412     3.7837     3.9686     4.2030     2.3069     0.0000 
   H  31    5.1865     4.4879     4.7501     4.9034     2.6883     0.7971 
   H  32    5.4638     5.1727     4.6749     2.9492     0.4097     2.6463 
   H  33    4.6776     4.3756     3.9028     2.5419     0.4097     2.1562 
   H  34    5.5087     5.7235     4.6471     1.6200     3.2400     5.2253 
   H  35    6.4051     6.2197     5.5679     3.2400     1.6200     3.8679 
   H  36    6.5773     6.6079     5.7011     2.8059     2.8059     5.0943 
   H  37    6.0323     5.5372     5.3675     4.3170     1.5221     2.0635 
   H  38    6.7458     6.3070     6.0324     4.5802     1.8397     2.9379 
   H  39    6.3068     5.9654     5.5372     3.7869     1.2250     3.0132 
   H  40    6.0667     5.3786     5.6013     5.4575     2.9334     1.6344 
   H  41    6.6161     5.9915     6.0667     5.4752     2.7431     2.2128 
   H  42    5.9914     5.4368     5.3785     4.6037     1.8690     1.7880 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.9532     0.0000 
   H  33    2.6464     0.7971     0.0000 
   H  34    5.8037     3.1702     3.1702     0.0000 
   H  35    4.1068     1.2330     1.9383     2.8059     0.0000 
   H  36    5.4858     2.5419     2.9492     1.6200     1.6199     0.0000 
   H  37    1.9401     1.5200     1.7880     4.6900     2.3825     3.9390 
   H  38    2.7884     1.6309     2.2129     4.6469     2.0000     3.6200 
   H  39    3.0941     0.8923     1.6343     3.7711     1.1752     2.7823 
   H  40    0.8924     3.0941     3.0132     6.1647     4.1017     5.6146 
   H  41    1.6310     2.7883     2.9379     5.9543     3.6056     5.1927 
   H  42    1.5201     1.9400     2.0635     5.0926     2.8694     4.4107 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    1.2399     0.8769     0.0000 
   H  40    1.7321     2.4324     2.9720     0.0000 
   H  41    1.2733     1.7320     2.4324     0.8768     0.0000 
   H  42    0.4922     1.2732     1.7321     1.2399     0.8768     0.0000 




ATOMIC CHARGES
  Cl   1    0.0000000000
   O   2   -0.2746188443
   N   3    0.2187480086
   N   4   -0.3012649089
   C   5    0.0800737872
   C   6    0.0182933717
   C   7   -0.0256062552
   C   8   -0.0311882682
   C   9   -0.0319879621
   C  10    0.2265358608
   C  11   -0.0575651632
   C  12   -0.0575651632
   C  13    0.0118448116
   C  14    0.0118448116
   C  15   -0.0614720157
   C  16   -0.0614720157
   C  17   -0.0617410051
   C  18   -0.0492910237
   C  19   -0.0492910237
   H  20    0.0366171554
   H  21    0.0283355281
   H  22    0.0283355281
   H  23    0.0816170845
   H  24    0.0816170845
   H  25    0.1994150861
   H  26    0.1994150861
   H  27    0.1994150861
   H  28    0.0620583286
   H  29    0.0620583286
   H  30    0.0461690572
   H  31    0.0461690572
   H  32    0.0461690572
   H  33    0.0461690572
   H  34    0.0617667929
   H  35    0.0617667929
   H  36    0.0617583582
   H  37    0.0244784214
   H  38    0.0244784214
   H  39    0.0244784214
   H  40    0.0244784214
   H  41    0.0244784214
   H  42    0.0244784214


BOND ANGLES
   8    3   25   C3  N3+   HC    179.974
   8    3   26   C3  N3+   HC     90.001
   8    3   27   C3  N3+   HC     90.004
  25    3   26   HC  N3+   HC     89.995
  25    3   27   HC  N3+   HC     90.000
  26    3   27   HC  N3+   HC    179.974
  10    4   13   C2  Nam   C3    119.999
  10    4   14   C2  Nam   C3    120.001
  13    4   14   C3  Nam   C3    120.001
   6    5    7   C3   C3   C3     59.999
   6    5    9   C3   C3  Car    149.999
   6    5   10   C3   C3   C2     90.000
   7    5    9   C3   C3  Car     90.000
   7    5   10   C3   C3   C2    149.999
   9    5   10  Car   C3   C2    120.001
   5    6    7   C3   C3   C3     60.001
   5    6    8   C3   C3   C3    149.999
   5    6   20   C3   C3   HC    135.003
   7    6    8   C3   C3   C3    149.999
   7    6   20   C3   C3   HC     75.002
   8    6   20   C3   C3   HC     74.998
   5    7    6   C3   C3   C3     59.999
   5    7   21   C3   C3   HC    100.003
   5    7   22   C3   C3   HC    160.004
   6    7   21   C3   C3   HC    160.002
   6    7   22   C3   C3   HC    100.005
  21    7   22   HC   C3   HC     99.993
   3    8    6  N3+   C3   C3    119.998
   3    8   23  N3+   C3   HC     79.998
   3    8   24  N3+   C3   HC    159.998
   6    8   23   C3   C3   HC    160.004
   6    8   24   C3   C3   HC     80.004
  23    8   24   HC   C3   HC     80.000
   5    9   11   C3  Car  Car    119.998
   5    9   12   C3  Car  Car    120.001
  11    9   12  Car  Car  Car    120.001
   2   10    4   O2   C2  Nam    120.001
   2   10    5   O2   C2   C3    120.001
   4   10    5  Nam   C2   C3    119.999
   9   11   15  Car  Car  Car    119.998
   9   11   28  Car  Car   HC    120.000
  15   11   28  Car  Car   HC    120.002
   9   12   16  Car  Car  Car    120.001
   9   12   29  Car  Car   HC    119.998
  16   12   29  Car  Car   HC    120.002
   4   13   18  Nam   C3   C3    120.001
   4   13   30  Nam   C3   HC     80.006
   4   13   31  Nam   C3   HC    160.003
  18   13   30   C3   C3   HC    159.993
  18   13   31   C3   C3   HC     79.996
  30   13   31   HC   C3   HC     79.997
   4   14   19  Nam   C3   C3    120.001
   4   14   32  Nam   C3   HC    160.004
   4   14   33  Nam   C3   HC     79.997
  19   14   32   C3   C3   HC     79.995
  19   14   33   C3   C3   HC    160.002
  32   14   33   HC   C3   HC     80.007
  11   15   17  Car  Car  Car    119.998
  11   15   34  Car  Car   HC    120.002
  17   15   34  Car  Car   HC    120.000
  12   16   17  Car  Car  Car    120.001
  12   16   35  Car  Car   HC    120.002
  17   16   35  Car  Car   HC    119.998
  15   17   16  Car  Car  Car    120.001
  15   17   36  Car  Car   HC    119.998
  16   17   36  Car  Car   HC    120.001
  13   18   40   C3   C3   HC     90.004
  13   18   41   C3   C3   HC    179.974
  13   18   42   C3   C3   HC     89.996
  40   18   41   HC   C3   HC     90.000
  40   18   42   HC   C3   HC    179.974
  41   18   42   HC   C3   HC     90.000
  14   19   37   C3   C3   HC     90.001
  14   19   38   C3   C3   HC    179.974
  14   19   39   C3   C3   HC     89.999
  37   19   38   HC   C3   HC     89.995
  37   19   39   HC   C3   HC    179.974
  38   19   39   HC   C3   HC     90.005


TORSION ANGLES
  25    3    8    6    179.974
  25    3    8   23      0.026
  25    3    8   24      0.026
  26    3    8    6    179.974
  26    3    8   23      0.026
  26    3    8   24      0.026
  27    3    8    6      0.026
  27    3    8   23    179.974
  27    3    8   24    179.974
  13    4   10    2      0.026
  13    4   10    5    179.974
  14    4   10    2    179.974
  14    4   10    5      0.026
  10    4   13   18    179.974
  10    4   13   30      0.026
  10    4   13   31      0.026
  14    4   13   18      0.026
  14    4   13   30    179.974
  14    4   13   31    179.974
  10    4   14   19    179.974
  10    4   14   32      0.026
  10    4   14   33      0.026
  13    4   14   19      0.026
  13    4   14   32    179.974
  13    4   14   33    179.974
   7    5    6    7      0.026
   7    5    6    8    179.974
   7    5    6   20      0.026
   9    5    6    7      0.026
   9    5    6    8    179.974
   9    5    6   20      0.026
  10    5    6    7    179.974
  10    5    6    8      0.026
  10    5    6   20    179.974
   6    5    7    6      0.026
   6    5    7   21    179.974
   6    5    7   22      0.026
   9    5    7    6    179.974
   9    5    7   21      0.026
   9    5    7   22    179.974
  10    5    7    6      0.026
  10    5    7   21    179.974
  10    5    7   22      0.026
   6    5    9   11      0.026
   6    5    9   12    179.974
   7    5    9   11      0.026
   7    5    9   12    179.974
  10    5    9   11    179.974
  10    5    9   12      0.026
   6    5   10    2      0.026
   6    5   10    4    179.974
   7    5   10    2      0.026
   7    5   10    4    179.974
   9    5   10    2    179.974
   9    5   10    4      0.026
   5    6    7    5      0.026
   5    6    7   21      0.026
   5    6    7   22    179.974
   8    6    7    5    179.974
   8    6    7   21    179.974
   8    6    7   22      0.026
  20    6    7    5    179.974
  20    6    7   21    179.974
  20    6    7   22      0.026
   5    6    8    3    179.974
   5    6    8   23      0.026
   5    6    8   24      0.026
   7    6    8    3      0.026
   7    6    8   23    179.974
   7    6    8   24    179.974
  20    6    8    3      0.026
  20    6    8   23    179.974
  20    6    8   24    179.974
   5    9   11   15    179.974
   5    9   11   28      0.026
  12    9   11   15      0.026
  12    9   11   28    179.974
   5    9   12   16    179.974
   5    9   12   29      0.026
  11    9   12   16      0.026
  11    9   12   29    179.974
   9   11   15   17      0.026
   9   11   15   34    179.974
  28   11   15   17    179.974
  28   11   15   34      0.026
   9   12   16   17      0.026
   9   12   16   35    179.974
  29   12   16   17    179.974
  29   12   16   35      0.026
   4   13   18   40    179.974
   4   13   18   41      0.026
   4   13   18   42      0.026
  30   13   18   40      0.026
  30   13   18   41    179.974
  30   13   18   42    179.974
  31   13   18   40      0.026
  31   13   18   41    179.974
  31   13   18   42    179.974
   4   14   19   37      0.026
   4   14   19   38      0.026
   4   14   19   39    179.974
  32   14   19   37    179.974
  32   14   19   38    179.974
  32   14   19   39      0.026
  33   14   19   37    179.974
  33   14   19   38    179.974
  33   14   19   39      0.026
  11   15   17   16      0.026
  11   15   17   36    179.974
  34   15   17   16    179.974
  34   15   17   36      0.026
  12   16   17   15      0.026
  12   16   17   36    179.974
  35   16   17   15    179.974
  35   16   17   36      0.026


CHIRAL ATOMS
  35   16   17   36      0.026
  35   16   17   36      0.026