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N-(1-ethylpropyl)-3,4-dimethyl-aniline
N-(1-ethylpropyl)-3,4-dimethyl-aniline ID: AN-40264
CAS:56038-89-2
Supplier:AN PharmaTech Co Ltd

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SMILES:N(C(CC)CC)c1cc(c(cc1)C)C	91984
FORMULA: C13H21N
MASS: 191.3125
EXACT MASS: 191.1673997
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.0001     0.0000 
   C   3    1.7321     1.0000     0.0000 
   C   4    1.7321     1.0000     1.7320     0.0000 
   C   5    1.0000     1.7321     2.6458     2.0000     0.0000 
   C   6    2.6458     1.7320     1.0000     2.0000     3.4641     0.0000 
   C   7    2.6458     1.7320     2.0000     1.0000     3.0000     1.7320 
   C   8    1.7320     2.6458     3.4641     3.0000     1.0000     4.3589 
   C   9    2.6457     3.4641     4.3589     3.6056     1.7320     5.1962 
   C  10    1.7321     2.0000     3.0000     1.7320     1.0001     3.6055 
   C  11    3.0000     3.6056     4.5826     3.4641     2.0000     5.2915 
   C  12    2.6458     3.0000     4.0000     2.6457     1.7321     4.5826 
   C  13    3.4641     4.3589     5.1962     4.5826     2.6457     6.0828 
   C  14    4.0000     4.5826     5.5678     4.3589     3.0000     6.2450 
   H  15    0.8744     0.6200     1.6200     0.8743     1.2347     2.2901 
   H  16    1.4156     1.0812     2.0295     0.6199     1.4333     2.5068 
   H  17    2.1829     1.5967     2.3450     0.6199     2.1944     2.5068 
   H  18    2.1829     1.5967     0.6200     2.3451     3.1512     1.0813 
   H  19    1.4155     1.0812     0.6200     2.0295     2.4059     1.5968 
   H  20    0.6200     1.4158     1.8397     2.2901     1.4158     2.8292 
   H  21    2.5121     1.5200     1.1766     1.4956     3.1995     0.6200 
   H  22    2.9083     2.1114     2.5557     1.1766     3.0634     2.3520 
   H  23    3.2380     2.2901     2.3716     1.6200     3.6201     1.8397 
   H  24    2.5121     1.5200     1.4955     1.1766     3.0634     1.1121 
   H  25    3.2380     2.2900     1.6199     2.3716     4.0130     0.6200 
   H  26    2.9083     2.1114     1.1766     2.5558     3.8121     0.6200 
   H  27    1.8396     2.8292     3.5192     3.3533     1.4157     4.4726 
   H  28    1.8397     1.7732     2.7431     1.2347     1.4158     3.2069 
   H  29    3.1408     3.3533     4.3433     2.8292     2.2901     4.8212 
   H  30    3.1995     4.1517     4.9156     4.5067     2.5121     5.8449 
   H  31    4.0130     4.9340     5.7415     5.1927     3.2379     6.6486 
   H  32    3.8121     4.6403     5.5322     4.7390     2.9083     6.3723 
   H  33    4.0478     4.7390     5.6972     4.6403     3.0634     6.4446 
   H  34    4.6200     5.1927     6.1810     4.9340     3.6200     6.8428 
   H  35    4.0478     4.5067     5.5055     4.1517     3.0634     6.1022 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.0000     0.0000 
   C   9    4.5826     1.0000     0.0000 
   C  10    2.6457     1.7321     2.0000     0.0000 
   C  11    4.3589     1.7320     1.0000     1.7321     0.0000 
   C  12    3.4641     2.0000     1.7321     1.0000     1.0001     0.0000 
   C  13    5.5677     1.7320     1.0000     3.0000     1.7320     2.6458 
   C  14    5.1962     2.6457     1.7320     2.6458     1.0000     1.7321 
   H  15    1.8396     2.2146     2.9436     1.3800     3.0074     2.3800 
   H  16    1.5967     2.4267     2.9899     1.1267     2.8556     2.0784 
   H  17    1.0812     3.1671     3.6167     1.6278     3.3039     2.3875 
   H  18    2.5068     3.8917     4.8281     3.5889     5.1245     4.5875 
   H  19    2.5068     3.1021     4.0506     2.9561     4.3997     3.9399 
   H  20    3.1408     1.8397     2.8292     2.2901     3.3533     3.1408 
   H  21    1.1121     4.1517     4.9156     3.1879     4.9081     4.1339 
   H  22    0.6200     4.0478     4.5067     2.5121     4.1517     3.1995 
   H  23    0.6201     4.6201     5.1928     3.2380     4.9341     4.0130 
   H  24    0.6200     4.0477     4.7390     2.9083     4.6403     3.8121 
   H  25    1.8397     4.9340     5.7415     4.0601     5.7745     5.0104 
   H  26    2.3520     4.6403     5.5322     4.0750     5.7166     5.0675 
   H  27    4.3433     0.6200     1.4158     2.2901     2.2900     2.6200 
   H  28    2.0699     2.2901     2.6200     0.6200     2.2901     1.4158 
   H  29    3.5191     2.6200     2.2901     1.4158     1.4158     0.6200 
   H  30    5.5055     1.5200     1.1766     3.0634     2.1114     2.9083 
   H  31    6.1809     2.2900     1.6199     3.6200     2.2900     3.2380 
   H  32    5.6972     2.1114     1.1766     3.0634     1.5200     2.5121 
   H  33    5.5323     2.5121     1.5200     2.9083     1.1766     2.1115 
   H  34    5.7415     3.2380     2.2901     3.2380     1.6200     2.2901 
   H  35    4.9156     2.9083     2.1114     2.5121     1.1766     1.5201 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0000     0.0000 
   H  15    3.8787     3.9755     0.0000 
   H  16    3.9717     3.7689     0.5869     0.0000 
   H  17    4.6147     4.1190     1.3134     0.7970     0.0000 
   H  18    5.6148     6.1177     2.2128     2.6463     2.9532     0.0000 
   H  19    4.8210     5.3983     1.6309     2.1561     2.6462     0.7971 
   H  20    3.5191     4.3433     1.4674     2.0285     2.7806     2.1355 
   H  21    5.8449     5.8323     1.9721     2.0634     1.9400     1.5201 
   H  22    5.5055     4.9156     2.0437     1.6343     0.8924     3.0941 
   H  23    6.1810     5.7415     2.4522     2.2128     1.6309     2.7884 
   H  24    5.6972     5.5322     1.8332     1.7879     1.5200     1.9400 
   H  25    6.6486     6.7056     2.8059     2.9378     2.7883     1.6309 
   H  26    6.3723     6.6898     2.7145     3.0131     3.0940     0.8924 
   H  27    1.8397     3.1407     2.5086     2.8284     3.6051     3.8653 
   H  28    3.6200     3.1408     1.1971     0.7185     1.0202     3.3572 
   H  29    3.1408     1.8397     2.7431     2.3361     2.4458     4.9496 
   H  30    0.6200     2.5557     3.7346     3.9176     4.6221     5.2851 
   H  31    0.6200     2.3715     4.4726     4.5843     5.2339     6.1338 
   H  32    0.6200     1.4955     4.1123     4.1194     4.6901     5.9907 
   H  33    1.4955     0.6200     4.1549     4.0302     4.4713     6.2146 
   H  34    2.3715     0.6200     4.5826     4.3543     4.6606     6.7344 
   H  35    2.5558     0.6200     3.8878     3.5966     3.8351     6.0827 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.3414     0.0000 
   H  21    1.7880     2.8250     0.0000 
   H  22    3.0131     3.4624     1.7320     0.0000 
   H  23    2.9379     3.7059     1.2733     0.8768     0.0000 
   H  24    2.0634     2.9170     0.4921     1.2399     0.8769     0.0000 
   H  25    2.2128     3.4457     0.8768     2.4324     1.7321     1.2732 
   H  26    1.6343     2.9659     1.2399     2.9720     2.4324     1.7320 
   H  27    3.0690     1.7320     4.3482     4.4626     4.9592     4.3107 
   H  28    2.8258     2.4522     2.7290     1.8960     2.6458     2.3963 
   H  29    4.3562     3.6739     4.3206     3.1552     4.0131     3.9474 
   H  30    4.4881     3.1552     5.6652     5.5127     6.1250     5.5677 
   H  31    5.3371     4.0130     6.4317     6.1249     6.7954     6.2978 
   H  32    5.2068     3.9474     6.0828     5.5677     6.2978     5.8894 
   H  33    5.4629     4.3108     6.0772     5.3060     6.1022     5.8161 
   H  34    6.0177     4.9591     6.4167     5.4279     6.2701     6.1021 
   H  35    5.4046     4.4626     5.6452     4.5762     5.4279     5.3059 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    5.0728     4.6766     0.0000 
   H  28    3.6055     3.7269     2.8059     0.0000 
   H  29    5.1927     5.3469     3.2400     1.6200     0.0000 
   H  30    6.4317     6.0828     1.4245     3.6727     3.4624     0.0000 
   H  31    7.2234     6.9145     2.2901     4.2400     3.7058     0.8768 
   H  32    6.9145     6.7067     2.3470     3.6727     2.9170     1.2399 
   H  33    6.9399     6.8484     2.9170     3.4625     2.3470     2.0938 
   H  34    7.2920     7.2968     3.7058     3.7058     2.2901     2.9702 
   H  35    6.5219     6.5859     3.4624     2.9171     1.4245     3.0738 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    1.7874     0.9261     0.0000 
   H  34    2.6199     1.7875     0.8768     0.0000 
   H  35    2.9702     2.0939     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   N   1   -0.3409873379
   C   2    0.0201470239
   C   3   -0.0374418132
   C   4   -0.0374418132
   C   5    0.0275912110
   C   6   -0.0636027747
   C   7   -0.0636027747
   C   8   -0.0376820280
   C   9   -0.0457980437
   C  10   -0.0405831358
   C  11   -0.0474234983
   C  12   -0.0568479476
   C  13   -0.0394025025
   C  14   -0.0394588567
   H  15    0.0497090042
   H  16    0.0280366402
   H  17    0.0280366402
   H  18    0.0280366402
   H  19    0.0280366402
   H  20    0.1463463643
   H  21    0.0230344589
   H  22    0.0230344589
   H  23    0.0230344589
   H  24    0.0230344589
   H  25    0.0230344589
   H  26    0.0230344589
   H  27    0.0638659520
   H  28    0.0636028534
   H  29    0.0620853050
   H  30    0.0277622724
   H  31    0.0277622724
   H  32    0.0277622724
   H  33    0.0277615602
   H  34    0.0277615602
   H  35    0.0277615602


BOND ANGLES
   2    1    5   C3  Npl  Car    119.998
   2    1   20   C3  Npl   HC    120.000
   5    1   20  Car  Npl   HC    120.002
   1    2    3  Npl   C3   C3    119.998
   1    2    4  Npl   C3   C3    120.001
   1    2   15  Npl   C3   HC     60.002
   3    2    4   C3   C3   C3    120.001
   3    2   15   C3   C3   HC    179.974
   4    2   15   C3   C3   HC     59.999
   2    3    6   C3   C3   C3    120.001
   2    3   18   C3   C3   HC    159.996
   2    3   19   C3   C3   HC     79.997
   6    3   18   C3   C3   HC     80.004
   6    3   19   C3   C3   HC    160.002
  18    3   19   HC   C3   HC     79.999
   2    4    7   C3   C3   C3    119.999
   2    4   16   C3   C3   HC     80.000
   2    4   17   C3   C3   HC    160.002
   7    4   16   C3   C3   HC    160.002
   7    4   17   C3   C3   HC     80.000
  16    4   17   HC   C3   HC     80.002
   1    5    8  Npl  Car  Car    120.001
   1    5   10  Npl  Car  Car    119.998
   8    5   10  Car  Car  Car    120.001
   3    6   21   C3   C3   HC     90.001
   3    6   25   C3   C3   HC    179.974
   3    6   26   C3   C3   HC     89.999
  21    6   25   HC   C3   HC     90.000
  21    6   26   HC   C3   HC    179.974
  25    6   26   HC   C3   HC     90.000
   4    7   22   C3   C3   HC     90.001
   4    7   23   C3   C3   HC    179.974
   4    7   24   C3   C3   HC     89.999
  22    7   23   HC   C3   HC     89.995
  22    7   24   HC   C3   HC    179.974
  23    7   24   HC   C3   HC     90.005
   5    8    9  Car  Car  Car    120.001
   5    8   27  Car  Car   HC    119.998
   9    8   27  Car  Car   HC    120.002
   8    9   11  Car  Car  Car    120.001
   8    9   13  Car  Car   C3    120.001
  11    9   13  Car  Car   C3    119.999
   5   10   12  Car  Car  Car    119.998
   5   10   28  Car  Car   HC    120.000
  12   10   28  Car  Car   HC    120.002
   9   11   12  Car  Car  Car    120.001
   9   11   14  Car  Car   C3    120.001
  12   11   14  Car  Car   C3    119.998
  10   12   11  Car  Car  Car    119.998
  10   12   29  Car  Car   HC    120.002
  11   12   29  Car  Car   HC    120.000
   9   13   30  Car   C3   HC     90.001
   9   13   31  Car   C3   HC    179.974
   9   13   32  Car   C3   HC     89.999
  30   13   31   HC   C3   HC     90.000
  30   13   32   HC   C3   HC    179.974
  31   13   32   HC   C3   HC     90.000
  11   14   33  Car   C3   HC     90.000
  11   14   34  Car   C3   HC    179.974
  11   14   35  Car   C3   HC     90.000
  33   14   34   HC   C3   HC     90.000
  33   14   35   HC   C3   HC    179.974
  34   14   35   HC   C3   HC     90.000


TORSION ANGLES
   5    1    2    3    179.974
   5    1    2    4      0.026
   5    1    2   15      0.026
  20    1    2    3      0.026
  20    1    2    4    179.974
  20    1    2   15    179.974
   2    1    5    8    179.974
   2    1    5   10      0.026
  20    1    5    8      0.026
  20    1    5   10    179.974
   1    2    3    6    179.974
   1    2    3   18      0.026
   1    2    3   19      0.026
   4    2    3    6      0.026
   4    2    3   18    179.974
   4    2    3   19    179.974
  15    2    3    6    180.000
  15    2    3   18    180.000
  15    2    3   19    180.000
   1    2    4    7    179.974
   1    2    4   16      0.026
   1    2    4   17      0.026
   3    2    4    7      0.026
   3    2    4   16    179.974
   3    2    4   17    179.974
  15    2    4    7    179.974
  15    2    4   16      0.026
  15    2    4   17      0.026
   2    3    6   21      0.026
   2    3    6   25    179.974
   2    3    6   26    179.974
  18    3    6   21    179.974
  18    3    6   25      0.026
  18    3    6   26      0.026
  19    3    6   21    179.974
  19    3    6   25      0.026
  19    3    6   26      0.026
   2    4    7   22    179.974
   2    4    7   23    179.974
   2    4    7   24      0.026
  16    4    7   22      0.026
  16    4    7   23      0.026
  16    4    7   24    179.974
  17    4    7   22      0.026
  17    4    7   23      0.026
  17    4    7   24    179.974
   1    5    8    9    179.974
   1    5    8   27      0.026
  10    5    8    9      0.026
  10    5    8   27    179.974
   1    5   10   12    179.974
   1    5   10   28      0.026
   8    5   10   12      0.026
   8    5   10   28    179.974
   5    8    9   11      0.026
   5    8    9   13    179.974
  27    8    9   11    179.974
  27    8    9   13      0.026
   8    9   11   12      0.026
   8    9   11   14    179.974
  13    9   11   12    179.974
  13    9   11   14      0.026
   8    9   13   30      0.026
   8    9   13   31    179.974
   8    9   13   32    179.974
  11    9   13   30    179.974
  11    9   13   31      0.026
  11    9   13   32      0.026
   5   10   12   11      0.026
   5   10   12   29    179.974
  28   10   12   11    179.974
  28   10   12   29      0.026
   9   11   12   10      0.026
   9   11   12   29    179.974
  14   11   12   10    179.974
  14   11   12   29      0.026
   9   11   14   33      0.026
   9   11   14   34    180.000
   9   11   14   35    179.974
  12   11   14   33    179.974
  12   11   14   34    180.000
  12   11   14   35      0.026