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3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine
3-(4-bromophenyl)-N,N-dimethyl-3-(2-pyridyl)propan-1-amine ID: AN-42337
CAS:86-22-6
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1ccc(C(CCN(C)C)c2ncccc2)cc1	6834
FORMULA: C16H19BrN2
MASS: 319.2395
EXACT MASS: 318.0731606
INTERATOMIC DISTANCES

             Br   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   N   2    6.2450     0.0000 
   N   3    5.5678     2.6458     0.0000 
   C   4    4.0000     2.6458     1.7320     0.0000 
   C   5    4.5826     1.7320     2.0000     1.0001     0.0000 
   C   6    5.5678     1.0000     1.7321     1.7321     1.0000     0.0000 
   C   7    3.0000     3.4641     2.6457     1.0000     1.7321     2.6458 
   C   8    4.5826     3.0000     1.0000     1.0000     1.7321     2.0000 
   C   9    2.6458     3.6055     3.4641     1.7321     2.0000     3.0000 
   C  10    2.6457     4.3589     3.0000     1.7320     2.6458     3.4641 
   C  11    4.3589     4.0000     1.7320     1.7320     2.6458     3.0000 
   C  12    7.2111     1.0000     3.0000     3.4641     2.6457     1.7320 
   C  13    6.0828     1.0000     3.4641     3.0000     2.0000     1.7320 
   C  14    1.7321     4.5826     4.3589     2.6458     3.0000     4.0000 
   C  15    1.7320     5.1962     4.0000     2.6457     3.4641     4.3589 
   C  16    5.1962     4.5826     2.0000     2.6458     3.4642     3.6056 
   C  17    1.0000     5.2915     4.5826     3.0000     3.6056     4.5826 
   C  18    6.2450     3.4641     1.0000     2.6457     3.0000     2.6458 
   C  19    6.0828     4.3590     1.7321     3.0000     3.6056     3.4642 
   H  20    4.8500     2.0791     1.0828     0.8500     0.9341     1.0829 
   H  21    4.8385     1.4155     2.5068     1.5968     0.6199     1.0812 
   H  22    4.0630     2.1829     2.5068     1.0813     0.6200     1.5967 
   H  23    5.3983     1.5968     1.1267     1.4155     1.0812     0.6200 
   H  24    6.1177     1.0813     1.6278     2.1829     1.5967     0.6200 
   H  25    3.1408     3.2069     3.5192     1.8397     1.7732     2.7431 
   H  26    3.1407     4.4726     2.7431     1.8396     2.8292     3.5192 
   H  27    3.7979     4.3433     2.2901     1.8396     2.8292     3.3533 
   H  28    7.0878     1.1766     2.4825     3.1995     2.5121     1.5200 
   H  29    6.7008     1.1766     3.8121     3.5505     2.5557     2.1114 
   H  30    6.0634     1.6199     4.0130     3.3533     2.3715     2.2900 
   H  31    5.4651     1.1766     3.1995     2.4825     1.4955     1.5200 
   H  32    7.8144     1.6200     3.3533     4.0131     3.2380     2.2901 
   H  33    7.3846     1.1766     3.5505     3.8121     2.9083     2.1114 
   H  34    1.8397     4.8212     4.8708     3.1408     3.3533     4.3433 
   H  35    1.8396     5.7415     4.3433     3.1407     4.0130     4.8708 
   H  36    5.2330     5.1928     2.6200     3.1408     4.0131     4.2101 
   H  37    6.8428     3.5191     1.4158     3.1407     3.3533     2.8292 
   H  38    6.6018     4.8708     2.2901     3.6200     4.2101     4.0131 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0001     2.6458     0.0000 
   C  10    1.0000     2.0000     1.7321     0.0000 
   C  11    2.0000     1.0000     3.0000     1.7320     0.0000 
   C  12    4.3589     3.6056     4.5826     5.1962     4.5826     0.0000 
   C  13    3.6056     3.6055     3.4641     4.5826     4.5826     1.7320 
   C  14    1.7321     3.4641     1.0000     2.0000     3.6056     5.5678 
   C  15    1.7320     3.0000     2.0000     1.0000     2.6457     6.0828 
   C  16    3.0000     1.7321     4.0001     2.6458     1.0001     5.0001 
   C  17    2.0000     3.6055     1.7321     1.7320     3.4641     6.2450 
   C  18    3.4641     1.7320     4.3589     3.6055     2.0000     3.6055 
   C  19    3.6056     2.0000     4.5827     3.4641     1.7321     4.5826 
   H  20    1.8500     0.9341     2.5045     2.5045     1.9293     2.7609 
   H  21    2.1829     2.3451     2.1943     3.1512     3.2656     2.4059 
   H  22    1.4156     2.0295     1.4332     2.4059     2.8113     3.1512 
   H  23    2.4059     1.4332     2.9561     3.1021     2.4267     2.1829 
   H  24    3.1512     2.1943     3.5889     3.8917     3.1671     1.4156 
   H  25    1.4158     2.8292     0.6200     2.2901     3.3533     4.2029 
   H  26    1.4157     1.7732     2.2901     0.6200     1.2347     5.2330 
   H  27    1.7732     1.4158     2.7431     1.2346     0.6200     5.0104 
   H  28    4.1517     3.1879     4.5067     4.9156     4.1339     0.6200 
   H  29    4.2047     4.0750     4.0840     5.1724     5.0675     1.5200 
   H  30    3.8242     4.0601     3.5191     4.8212     5.0104     2.2900 
   H  31    3.0148     3.1879     2.8441     4.0019     4.1339     2.1114 
   H  32    4.9340     4.0601     5.1927     5.7415     5.0104     0.6200 
   H  33    4.6403     4.0751     4.7390     5.5323     5.0675     0.6200 
   H  34    2.2901     4.0130     1.4158     2.6200     4.2100     5.8193 
   H  35    2.2900     3.3533     2.6200     1.4158     2.8292     6.6018 
   H  36    3.3533     2.2901     4.3434     2.8292     1.4158     5.6200 
   H  37    4.0130     2.2901     4.8708     4.2100     2.6200     3.4849 
   H  38    4.2100     2.6200     5.1928     4.0130     2.2901     5.0105 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.3589     0.0000 
   C  15    5.2915     1.7321     0.0000 
   C  16    5.2915     4.5827     3.4641     0.0000 
   C  17    5.1962     1.0001     1.0000     4.3589     0.0000 
   C  18    4.3589     5.1962     4.5826     1.7321     5.2915     0.0000 
   C  19    5.1962     5.2916     4.3589     1.0000     5.1962     1.0001 
   H  20    2.6782     3.4601     3.4601     2.6216     3.8500     2.0790 
   H  21    1.4332     3.1671     3.8917     4.0761     3.8982     3.4977 
   H  22    2.1943     2.4267     3.1022     3.7221     3.1102     3.4977 
   H  23    2.3451     3.9399     4.0506     2.9899     4.3997     2.0783 
   H  24    2.0295     4.5875     4.8281     3.6167     5.1245     2.3874 
   H  25    2.9435     1.4158     2.6200     4.3434     2.2901     4.4726 
   H  26    4.8212     2.6200     1.4158     2.0699     2.2900     3.2069 
   H  27    4.8212     3.2069     2.0699     1.4158     2.9435     2.6200 
   H  28    2.1114     5.5055     5.8449     4.4739     6.1022     3.0148 
   H  29    0.6200     4.9753     5.9015     5.7167     5.8161     4.6402 
   H  30    0.6200     4.3317     5.4428     5.7745     5.2330     4.9339 
   H  31    0.6200     3.7437     4.6842     4.9081     4.5762     4.1517 
   H  32    2.2901     6.1810     6.6486     5.3371     6.8428     3.8242 
   H  33    1.5200     5.6972     6.3723     5.5457     6.4446     4.2047 
   H  34    4.4726     0.6200     2.2901     5.1928     1.4158     5.7415 
   H  35    5.8808     2.2901     0.6200     3.5192     1.4157     4.8212 
   H  36    5.8809     4.8213     3.5192     0.6200     4.4726     2.2901 
   H  37    4.4726     5.7415     5.1927     2.2901     5.8808     0.6200 
   H  38    5.7415     5.8809     4.8708     1.4158     5.7415     1.4158 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    2.6782     0.0000 
   H  21    4.1713     1.4963     0.0000 
   H  22    4.0024     1.4255     0.7971     0.0000 
   H  23    2.8556     0.5995     1.4514     1.6888     0.0000 
   H  24    3.3039     1.3954     1.6888     2.2063     0.7971     0.0000 
   H  25    4.8213     2.4759     1.7992     1.1541     2.8258     3.3572 
   H  26    2.9436     2.4758     3.3946     2.7169     3.0690     3.8653 
   H  27    2.2901     2.2717     3.4355     2.8610     2.8283     3.6051 
   H  28    4.0019     2.4206     2.4199     3.0828     1.8217     1.0254 
   H  29    5.5323     3.1410     2.0228     2.8002     2.7298     2.2546 
   H  30    5.7415     3.1534     1.7577     2.4187     2.8866     2.6367 
   H  31    4.9156     2.2909     0.8859     1.5992     2.0774     1.9808 
   H  32    4.8213     3.2670     3.0231     3.7599     2.6726     1.8777 
   H  33    5.1725     3.1867     2.5475     3.3355     2.6421     1.9301 
   H  34    5.8809     3.9197     3.4185     2.7467     4.3562     4.9496 
   H  35    4.4727     3.9197     4.4690     3.6870     4.5177     5.3074 
   H  36    1.4158     3.2037     4.6305     4.2219     3.5974     4.2354 
   H  37    1.4158     2.4764     3.7874     3.8988     2.3361     2.4458 
   H  38    0.6200     3.2787     4.7658     4.6187     3.4161     3.7988 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    3.1864     0.6582     0.0000 
   H  28    4.2001     4.8869     4.6036     0.0000 
   H  29    3.5606     5.3849     5.3469     2.0379     0.0000 
   H  30    2.9435     5.1242     5.1927     2.7144     0.8768     0.0000 
   H  31    2.3279     4.2731     4.3206     2.3520     1.2399     0.8768 
   H  32    4.8212     5.7415     5.4752     0.8768     1.9721     2.8059 
   H  33    4.2961     5.6264     5.4575     1.2400     1.1121     1.9721 
   H  34    1.6200     3.2400     3.8242     5.8173     5.0752     4.3589 
   H  35    3.2400     1.6200     2.2146     6.3310     6.4867     6.0492 
   H  36    4.7432     2.2146     1.6200     5.0925     6.3190     6.3492 
   H  37    4.9340     3.8242     3.2400     2.8694     4.6766     5.0727 
   H  38    5.4400     3.4641     2.8059     4.4107     6.0474     6.3006 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.7145     0.0000 
   H  33    2.0379     0.8768     0.0000 
   H  34    3.8755     6.4384     5.8870     0.0000 
   H  35    5.2782     7.1535     6.9178     2.8059     0.0000 
   H  36    5.4779     5.9543     6.1648     5.4400     3.4641     0.0000 
   H  37    4.3482     3.6055     4.1017     6.2700     5.4400     2.8059 
   H  38    5.4888     5.1928     5.6147     6.4759     4.9340     1.6200 

              H  37      H  38
              ----------------------
   H  37    0.0000 
   H  38    1.6200     0.0000 



ATOMIC CHARGES
  Br   1   -0.0502910184
   N   2   -0.3083129856
   N   3   -0.2592741409
   C   4    0.0275381447
   C   5   -0.0279229951
   C   6   -0.0007924438
   C   7   -0.0383814315
   C   8    0.0486796098
   C   9   -0.0568992254
   C  10   -0.0568992254
   C  11   -0.0397933365
   C  12   -0.0130499966
   C  13   -0.0130499966
   C  14   -0.0474823834
   C  15   -0.0474823834
   C  16   -0.0586165204
   C  17    0.0178974097
   C  18    0.0278865035
   C  19   -0.0435760312
   H  20    0.0412757679
   H  21    0.0287017777
   H  22    0.0287017777
   H  23    0.0426572404
   H  24    0.0426572404
   H  25    0.0620806926
   H  26    0.0620806926
   H  27    0.0635621505
   H  28    0.0390516891
   H  29    0.0390516891
   H  30    0.0390516891
   H  31    0.0390516891
   H  32    0.0390516891
   H  33    0.0390516891
   H  34    0.0628636207
   H  35    0.0628636207
   H  36    0.0618586513
   H  37    0.0829438673
   H  38    0.0632652125


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


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


CHIRAL ATOMS
  37   18   19   38      0.026