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N,N-dimethyl-3-phenyl-3-(2-pyridyl)propan-1-amine
N,N-dimethyl-3-phenyl-3-(2-pyridyl)propan-1-amine ID: AN-42336
CAS:86-21-5
Supplier:AN PharmaTech Co Ltd

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SMILES:N(CCC(c1ccccc1)c1ncccc1)(C)C	4761
FORMULA: C16H20N2
MASS: 240.3434
EXACT MASS: 240.1626486
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    4.3589     0.0000 
   C   3    2.6458     1.7320     0.0000 
   C   4    1.7320     2.6458     1.0001     0.0000 
   C   5    1.0000     3.4641     1.7321     1.0000     0.0000 
   C   6    3.0000     2.0000     1.0000     1.7321     2.0000     0.0000 
   C   7    3.4641     1.0000     1.0000     1.7321     2.6458     1.7320 
   C   8    2.6458     3.0000     1.7320     2.0000     1.7321     1.0000 
   C   9    4.0000     1.7320     1.7320     2.6458     3.0000     1.0000 
   C  10    3.6055     1.7321     1.7321     2.0000     3.0000     2.6458 
   C  11    1.0000     5.1962     3.4641     2.6457     1.7320     3.6056 
   C  12    1.0000     4.5826     3.0000     2.0000     1.7320     3.6055 
   C  13    3.4641     3.6055     2.6457     3.0000     2.6458     1.7320 
   C  14    4.5826     2.6458     2.6458     3.4642     3.6056     1.7321 
   C  15    4.5826     2.0000     2.6458     3.0000     4.0000     3.4641 
   C  16    4.3590     3.4641     3.0000     3.6056     3.4642     2.0000 
   C  17    5.1962     1.0000     2.6457     3.4641     4.3589     3.0000 
   C  18    5.2915     1.7320     3.0000     3.6056     4.5826     3.6055 
   H  19    2.2146     2.2901     0.6200     0.8744     1.2347     0.8743 
   H  20    1.4155     3.1512     1.5968     0.6199     1.0812     2.3451 
   H  21    2.1829     2.4059     1.0813     0.6200     1.5967     2.0295 
   H  22    1.5968     3.1021     1.4155     1.0812     0.6200     1.4332 
   H  23    1.0813     3.8917     2.1829     1.5967     0.6200     2.1943 
   H  24    2.0699     3.3533     1.8397     1.7733     1.2347     1.4158 
   H  25    4.3433     1.2346     1.8396     2.8292     3.3533     1.4158 
   H  26    3.2069     2.2901     1.8397     1.7732     2.7431     2.8292 
   H  27    1.1766     4.9156     3.1995     2.5121     1.5200     3.1879 
   H  28    1.1766     5.1724     3.5505     2.5557     2.1114     4.0750 
   H  29    1.6199     4.8212     3.3533     2.3715     2.2900     4.0601 
   H  30    1.1766     4.0019     2.4825     1.4955     1.5200     3.1879 
   H  31    1.6200     5.7415     4.0131     3.2380     2.2901     4.0601 
   H  32    1.1766     5.5323     3.8121     2.9083     2.1114     4.0751 
   H  33    3.5191     4.2100     3.1407     3.3533     2.8292     2.2901 
   H  34    5.1928     2.8292     3.1408     4.0131     4.2101     2.2901 
   H  35    4.8212     2.6200     3.1408     3.3533     4.3433     4.0130 
   H  36    4.8708     4.0130     3.6200     4.2101     4.0131     2.6200 
   H  37    5.7415     1.4158     3.1407     4.0130     4.8708     3.3533 
   H  38    5.8809     2.2901     3.6200     4.2101     5.1927     4.2100 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.0001     3.4641     3.0000     0.0000 
   C  11    4.3589     3.0000     4.5826     4.5826     0.0000 
   C  12    3.6056     3.4641     4.5826     3.4641     1.7320     0.0000 
   C  13    3.4641     1.0000     2.0000     4.3589     3.6055     4.3589 
   C  14    3.0000     2.0000     1.0001     4.0001     5.0001     5.2915 
   C  15    1.7321     4.3589     3.6056     1.0000     5.5678     4.3589 
   C  16    3.6056     1.7321     1.7321     4.5827     4.5826     5.1962 
   C  17    1.7320     4.0000     2.6457     2.0000     6.0828     5.2915 
   C  18    2.0000     4.5826     3.4641     1.7321     6.2450     5.1962 
   H  19    1.6200     1.2346     1.8396     2.2901     2.9436     2.7431 
   H  20    2.1829     2.5068     3.2656     2.1943     2.4059     1.4332 
   H  21    1.4156     2.5068     2.8113     1.4332     3.1512     2.1943 
   H  22    2.4059     1.1267     2.4267     2.9561     2.1829     2.3451 
   H  23    3.1512     1.6278     3.1671     3.5889     1.4156     2.0295 
   H  24    2.8292     0.6200     2.2900     3.5192     2.3801     2.9436 
   H  25    1.7732     2.2901     0.6200     2.7431     5.0104     4.8212 
   H  26    1.4158     3.5192     3.3533     0.6200     4.2029     2.9435 
   H  27    4.1517     2.4825     4.1339     4.5067     0.6200     2.1114 
   H  28    4.2047     3.8121     5.0675     4.0840     1.5200     0.6200 
   H  29    3.8242     4.0130     5.0104     3.5191     2.2900     0.6200 
   H  30    3.0148     3.1995     4.1339     2.8441     2.1114     0.6200 
   H  31    4.9340     3.3533     5.0104     5.1927     0.6200     2.2901 
   H  32    4.6403     3.5505     5.0675     4.7390     0.6200     1.5200 
   H  33    4.0130     1.4158     2.6200     4.8708     3.4849     4.4726 
   H  34    3.3533     2.6200     1.4158     4.3434     5.6200     5.8809 
   H  35    2.2901     4.8708     4.2100     1.4158     5.8193     4.4726 
   H  36    4.2100     2.2901     2.2901     5.1928     5.0105     5.7415 
   H  37    2.2900     4.3433     2.8292     2.6200     6.6018     5.8808 
   H  38    2.6200     5.1927     4.0130     2.2901     6.8428     5.7415 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    5.1962     4.5827     0.0000 
   C  16    1.0001     1.0000     5.2916     0.0000 
   C  17    4.5826     3.4641     1.7321     4.3589     0.0000 
   C  18    5.2915     4.3589     1.0001     5.1962     1.0000     0.0000 
   H  19    2.2145     2.6009     3.2380     2.7431     3.2380     3.6200 
   H  20    3.4977     4.0761     3.1671     4.1713     3.8917     3.8982 
   H  21    3.4977     3.7221     2.4267     4.0024     3.1022     3.1102 
   H  22    2.0783     2.9899     3.9399     2.8556     4.0506     4.3997 
   H  23    2.3874     3.6167     4.5875     3.3039     4.8281     5.1245 
   H  24    1.4157     2.6200     4.4727     2.2901     4.3433     4.8212 
   H  25    2.6200     1.4158     3.2069     2.2901     2.0699     2.9435 
   H  26    4.4726     4.3434     1.4158     4.8213     2.6200     2.2901 
   H  27    3.0148     4.4739     5.5055     4.0019     5.8449     6.1022 
   H  28    4.6402     5.7167     4.9753     5.5323     5.9015     5.8161 
   H  29    4.9339     5.7745     4.3317     5.7415     5.4428     5.2330 
   H  30    4.1517     4.9081     3.7437     4.9156     4.6842     4.5762 
   H  31    3.8242     5.3371     6.1810     4.8213     6.6486     6.8428 
   H  32    4.2047     5.5457     5.6972     5.1725     6.3723     6.4446 
   H  33    0.6200     2.2901     5.7415     1.4158     5.1927     5.8808 
   H  34    2.2901     0.6200     4.8213     1.4158     3.5192     4.4726 
   H  35    5.7415     5.1928     0.6200     5.8809     2.2901     1.4158 
   H  36    1.4158     1.4158     5.8809     0.6200     4.8708     5.7415 
   H  37    4.8212     3.5192     2.2901     4.4727     0.6200     1.4157 
   H  38    5.8808     4.8708     1.4158     5.7415     1.4158     0.6200 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.4767     0.0000 
   H  21    1.2868     0.7971     0.0000 
   H  22    0.8135     1.4514     1.6888     0.0000 
   H  23    1.6022     1.6888     2.2063     0.7971     0.0000 
   H  24    1.2347     2.1693     2.3584     0.7185     1.0202     0.0000 
   H  25    2.1301     3.4355     2.8610     2.8283     3.6051     2.8059 
   H  26    2.2901     1.7992     1.1541     2.8258     3.3572     3.4641 
   H  27    2.6270     2.4199     3.0828     1.8217     1.0254     1.8690 
   H  28    3.2349     2.0228     2.8002     2.7298     2.2546     3.2451 
   H  29    3.1864     1.7577     2.4187     2.8866     2.6367     3.5191 
   H  30    2.3137     0.8859     1.5992     2.0774     1.9808     2.7508 
   H  31    3.4641     3.0231     3.7599     2.6726     1.8777     2.7431 
   H  32    3.3462     2.5475     3.3355     2.6421     1.9301     2.9334 
   H  33    2.6457     3.7874     3.8988     2.3361     2.4458     1.6199 
   H  34    3.1644     4.6305     4.2219     3.5974     4.2354     3.2400 
   H  35    3.7058     3.4185     2.7467     4.3562     4.9496     4.9340 
   H  36    3.3533     4.7658     4.6187     3.4161     3.7988     2.8059 
   H  37    3.7058     4.4690     3.6870     4.5177     5.3074     4.7431 
   H  38    4.2400     4.4781     3.6980     5.0188     5.7400     5.4400 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    3.1864     0.0000 
   H  27    4.6036     4.2001     0.0000 
   H  28    5.3469     3.5606     2.0379     0.0000 
   H  29    5.1927     2.9435     2.7144     0.8768     0.0000 
   H  30    4.3206     2.3279     2.3520     1.2399     0.8768     0.0000 
   H  31    5.4752     4.8212     0.8768     1.9721     2.8059     2.7145 
   H  32    5.4575     4.2961     1.2400     1.1121     1.9721     2.0379 
   H  33    3.2400     4.9340     2.8694     4.6766     5.0727     4.3482 
   H  34    1.6200     4.7432     5.0925     6.3190     6.3492     5.4779 
   H  35    3.8242     1.6200     5.8173     5.0752     4.3589     3.8755 
   H  36    2.8059     5.4400     4.4107     6.0474     6.3006     5.4888 
   H  37    2.2146     3.2400     6.3310     6.4867     6.0492     5.2782 
   H  38    3.4641     2.8059     6.7128     6.3606     5.7415     5.1225 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    3.6055     4.1017     0.0000 
   H  34    5.9543     6.1648     2.8059     0.0000 
   H  35    6.4384     5.8870     6.2700     5.4400     0.0000 
   H  36    5.1928     5.6147     1.6200     1.6200     6.4759     0.0000 
   H  37    7.1535     6.9178     5.4400     3.4641     2.8059     4.9340 
   H  38    7.4443     7.0254     6.4759     4.9340     1.6200     6.2700 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    1.6199     0.0000 



ATOMIC CHARGES
   N   1   -0.3083129856
   N   2   -0.2592741409
   C   3    0.0275373182
   C   4   -0.0279229985
   C   5   -0.0007924438
   C   6   -0.0384461877
   C   7    0.0486796064
   C   8   -0.0579422931
   C   9   -0.0579422931
   C  10   -0.0397933365
   C  11   -0.0130499966
   C  12   -0.0130499966
   C  13   -0.0614822619
   C  14   -0.0614822619
   C  15   -0.0586165204
   C  16   -0.0617412414
   C  17    0.0278865035
   C  18   -0.0435760312
   H  19    0.0412757647
   H  20    0.0287017777
   H  21    0.0287017777
   H  22    0.0426572404
   H  23    0.0426572404
   H  24    0.0620480175
   H  25    0.0620480175
   H  26    0.0635621505
   H  27    0.0390516891
   H  28    0.0390516891
   H  29    0.0390516891
   H  30    0.0390516891
   H  31    0.0390516891
   H  32    0.0390516891
   H  33    0.0617666760
   H  34    0.0617666760
   H  35    0.0618586513
   H  36    0.0617583573
   H  37    0.0829438673
   H  38    0.0632652125


BOND ANGLES
   5    1   11   C3   N3   C3    120.001
   5    1   12   C3   N3   C3    119.999
  11    1   12   C3   N3   C3    120.001
   7    2   17  Car  Nar  Car    120.001
   4    3    6   C3   C3  Car    120.001
   4    3    7   C3   C3  Car    119.998
   4    3   19   C3   C3   HC     60.002
   6    3    7  Car   C3  Car    120.001
   6    3   19  Car   C3   HC     59.999
   7    3   19  Car   C3   HC    179.974
   3    4    5   C3   C3   C3    119.998
   3    4   20   C3   C3   HC    160.007
   3    4   21   C3   C3   HC     79.998
   5    4   20   C3   C3   HC     79.995
   5    4   21   C3   C3   HC    160.004
  20    4   21   HC   C3   HC     80.009
   1    5    4   N3   C3   C3    120.001
   1    5   22   N3   C3   HC    160.002
   1    5   23   N3   C3   HC     80.004
   4    5   22   C3   C3   HC     79.997
   4    5   23   C3   C3   HC    159.996
  22    5   23   HC   C3   HC     79.999
   3    6    8   C3  Car  Car    120.001
   3    6    9   C3  Car  Car    119.999
   8    6    9  Car  Car  Car    120.001
   2    7    3  Nar  Car   C3    120.001
   2    7   10  Nar  Car  Car    120.001
   3    7   10   C3  Car  Car    119.998
   6    8   13  Car  Car  Car    120.001
   6    8   24  Car  Car   HC    120.002
  13    8   24  Car  Car   HC    119.998
   6    9   14  Car  Car  Car    120.001
   6    9   25  Car  Car   HC    120.001
  14    9   25  Car  Car   HC    119.998
   7   10   15  Car  Car  Car    119.998
   7   10   26  Car  Car   HC    120.000
  15   10   26  Car  Car   HC    120.002
   1   11   27   N3   C3   HC     90.000
   1   11   31   N3   C3   HC    179.974
   1   11   32   N3   C3   HC     90.000
  27   11   31   HC   C3   HC     90.000
  27   11   32   HC   C3   HC    179.974
  31   11   32   HC   C3   HC     90.000
   1   12   28   N3   C3   HC     90.001
   1   12   29   N3   C3   HC    179.974
   1   12   30   N3   C3   HC     89.999
  28   12   29   HC   C3   HC     90.000
  28   12   30   HC   C3   HC    179.974
  29   12   30   HC   C3   HC     90.000
   8   13   16  Car  Car  Car    120.001
   8   13   33  Car  Car   HC    120.001
  16   13   33  Car  Car   HC    119.998
   9   14   16  Car  Car  Car    119.998
   9   14   34  Car  Car   HC    120.000
  16   14   34  Car  Car   HC    120.002
  10   15   18  Car  Car  Car    119.998
  10   15   35  Car  Car   HC    120.002
  18   15   35  Car  Car   HC    120.000
  13   16   14  Car  Car  Car    119.998
  13   16   36  Car  Car   HC    120.000
  14   16   36  Car  Car   HC    120.002
   2   17   18  Nar  Car  Car    120.001
   2   17   37  Nar  Car   HC    120.002
  18   17   37  Car  Car   HC    119.998
  15   18   17  Car  Car  Car    120.001
  15   18   38  Car  Car   HC    119.998
  17   18   38  Car  Car   HC    120.001


TORSION ANGLES
  11    1    5    4    179.974
  11    1    5   22      0.026
  11    1    5   23      0.026
  12    1    5    4      0.026
  12    1    5   22    179.974
  12    1    5   23    179.974
   5    1   11   27      0.026
   5    1   11   31    180.000
   5    1   11   32    179.974
  12    1   11   27    179.974
  12    1   11   31    180.000
  12    1   11   32      0.026
   5    1   12   28    179.974
   5    1   12   29      0.026
   5    1   12   30      0.026
  11    1   12   28      0.026
  11    1   12   29    179.974
  11    1   12   30    179.974
  17    2    7    3    179.974
  17    2    7   10      0.026
   7    2   17   18      0.026
   7    2   17   37    179.974
   6    3    4    5      0.026
   6    3    4   20    179.974
   6    3    4   21    179.974
   7    3    4    5    179.974
   7    3    4   20      0.026
   7    3    4   21      0.026
  19    3    4    5      0.026
  19    3    4   20    179.974
  19    3    4   21    179.974
   4    3    6    8      0.026
   4    3    6    9    179.974
   7    3    6    8    179.974
   7    3    6    9      0.026
  19    3    6    8      0.026
  19    3    6    9    179.974
   4    3    7    2    179.974
   4    3    7   10      0.026
   6    3    7    2      0.026
   6    3    7   10    179.974
  19    3    7    2    180.000
  19    3    7   10    180.000
   3    4    5    1    179.974
   3    4    5   22      0.026
   3    4    5   23      0.026
  20    4    5    1      0.026
  20    4    5   22    179.974
  20    4    5   23    179.974
  21    4    5    1      0.026
  21    4    5   22    179.974
  21    4    5   23    179.974
   3    6    8   13    179.974
   3    6    8   24      0.026
   9    6    8   13      0.026
   9    6    8   24    179.974
   3    6    9   14    179.974
   3    6    9   25      0.026
   8    6    9   14      0.026
   8    6    9   25    179.974
   2    7   10   15      0.026
   2    7   10   26    179.974
   3    7   10   15    179.974
   3    7   10   26      0.026
   6    8   13   16      0.026
   6    8   13   33    179.974
  24    8   13   16    179.974
  24    8   13   33      0.026
   6    9   14   16      0.026
   6    9   14   34    179.974
  25    9   14   16    179.974
  25    9   14   34      0.026
   7   10   15   18      0.026
   7   10   15   35    179.974
  26   10   15   18    179.974
  26   10   15   35      0.026
   8   13   16   14      0.026
   8   13   16   36    179.974
  33   13   16   14    179.974
  33   13   16   36      0.026
   9   14   16   13      0.026
   9   14   16   36    179.974
  34   14   16   13    179.974
  34   14   16   36      0.026
  10   15   18   17      0.026
  10   15   18   38    179.974
  35   15   18   17    179.974
  35   15   18   38      0.026
   2   17   18   15      0.026
   2   17   18   38    179.974
  37   17   18   15    179.974
  37   17   18   38      0.026


CHIRAL ATOMS
  37   17   18   38      0.026