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1-(3,4-dichlorophenyl)-N-methyl-methanamine
1-(3,4-dichlorophenyl)-N-methyl-methanamine ID: AN-9147
CAS:5635-67-6
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(CNC)ccc1Cl	485436
FORMULA: C8H9Cl2N
MASS: 190.0698
EXACT MASS: 189.0112047
INTERATOMIC DISTANCES

             Cl   1     Cl   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    2.0000     0.0000 
   N   3    4.3589     4.5826     0.0000 
   C   4    2.6457     3.0000     1.7321     0.0000 
   C   5    3.4641     4.0000     1.0001     1.0000     0.0000 
   C   6    1.7320     2.6457     2.6458     1.0000     1.7320     0.0000 
   C   7    3.0000     2.6458     2.0000     1.0001     1.7321     1.7321 
   C   8    1.0000     1.7320     3.4641     1.7320     2.6457     1.0000 
   C   9    2.6458     1.7321     3.0000     1.7321     2.6458     2.0000 
   C  10    1.7320     1.0000     3.6056     2.0000     3.0000     1.7320 
   C  11    5.1962     5.5678     1.0000     2.6458     1.7321     3.4641 
   H  12    3.8917     4.5875     1.0813     1.5967     0.6200     2.1829 
   H  13    3.1021     3.9399     1.5968     1.0812     0.6199     1.4155 
   H  14    1.8397     3.1407     2.8292     1.4157     1.8396     0.6200 
   H  15    3.6200     3.1408     1.7732     1.4158     1.8397     2.2901 
   H  16    4.4726     4.4187     0.6200     1.8397     1.4158     2.8292 
   H  17    3.1408     1.8397     3.3533     2.2901     3.1408     2.6200 
   H  18    5.5323     5.6972     1.1766     2.9083     2.1115     3.8121 
   H  19    5.7415     6.1810     1.6200     3.2380     2.2901     4.0131 
   H  20    4.9156     5.5055     1.1766     2.5121     1.5201     3.1995 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     1.0001     0.0000 
   C  11    3.0000     4.3589     4.0000     4.5826     0.0000 
   H  12    2.3451     3.1512     3.2657     3.5889     1.4156     0.0000 
   H  13    2.0295     2.4059     2.8113     2.9560     2.1829     0.7971 
   H  14    2.2901     1.4158     2.6200     2.2900     3.5192     2.1355 
   H  15    0.6200     2.6200     1.4158     2.2901     2.7431     2.3980 
   H  16    1.7732     3.5192     2.7431     3.4849     1.4158     1.6620 
   H  17    1.4158     2.2901     0.6200     1.4158     4.3433     3.7574 
   H  18    3.0634     4.6403     4.0478     4.7390     0.6200     1.9301 
   H  19    3.6200     4.9340     4.6200     5.1927     0.6200     1.8777 
   H  20    3.0634     4.1517     4.0478     4.5067     0.6200     1.0254 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.3414     0.0000 
   H  15    2.2859     2.8059     0.0000 
   H  16    2.0354     3.1269     1.3800     0.0000 
   H  17    3.3700     3.2400     1.6200     3.0000     0.0000 
   H  18    2.6421     3.9475     2.6913     1.3126     4.3108     0.0000 
   H  19    2.6726     4.0130     3.3533     2.0033     4.9591     0.8768 
   H  20    1.8217     3.1552     2.9282     1.7477     4.4626     1.2400 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0820259266
  Cl   2   -0.0820350228
   N   3   -0.3150116589
   C   4   -0.0321257913
   C   5    0.0210062452
   C   6   -0.0375643638
   C   7   -0.0558850859
   C   8    0.0595416644
   C   9   -0.0416714738
   C  10    0.0592617551
   C  11   -0.0154913805
   H  12    0.0473331230
   H  13    0.0473331230
   H  14    0.0635646460
   H  15    0.0621142131
   H  16    0.1219448182
   H  17    0.0632603234
   H  18    0.0388169307
   H  19    0.0388169307
   H  20    0.0388169307


BOND ANGLES
   5    3   11   C3   N3   C3    119.998
   5    3   16   C3   N3   HC    120.000
  11    3   16   C3   N3   HC    120.002
   5    4    6   C3  Car  Car    120.001
   5    4    7   C3  Car  Car    119.998
   6    4    7  Car  Car  Car    120.001
   3    5    4   N3   C3  Car    119.998
   3    5   12   N3   C3   HC     79.998
   3    5   13   N3   C3   HC    160.007
   4    5   12  Car   C3   HC    160.004
   4    5   13  Car   C3   HC     79.995
  12    5   13   HC   C3   HC     80.009
   4    6    8  Car  Car  Car    120.001
   4    6   14  Car  Car   HC    119.998
   8    6   14  Car  Car   HC    120.002
   4    7    9  Car  Car  Car    119.998
   4    7   15  Car  Car   HC    120.000
   9    7   15  Car  Car   HC    120.002
   1    8    6   Cl  Car  Car    120.001
   1    8   10   Cl  Car  Car    119.999
   6    8   10  Car  Car  Car    120.001
   7    9   10  Car  Car  Car    119.998
   7    9   17  Car  Car   HC    120.002
  10    9   17  Car  Car   HC    120.000
   2   10    8   Cl  Car  Car    120.001
   2   10    9   Cl  Car  Car    119.998
   8   10    9  Car  Car  Car    120.001
   3   11   18   N3   C3   HC     90.000
   3   11   19   N3   C3   HC    179.974
   3   11   20   N3   C3   HC     90.000
  18   11   19   HC   C3   HC     90.000
  18   11   20   HC   C3   HC    179.974
  19   11   20   HC   C3   HC     90.000


TORSION ANGLES
  11    3    5    4    179.974
  11    3    5   12      0.026
  11    3    5   13      0.026
  16    3    5    4      0.026
  16    3    5   12    179.974
  16    3    5   13    179.974
   5    3   11   18    179.974
   5    3   11   19    180.000
   5    3   11   20      0.026
  16    3   11   18      0.026
  16    3   11   19    180.000
  16    3   11   20    179.974
   6    4    5    3    179.974
   6    4    5   12      0.026
   6    4    5   13      0.026
   7    4    5    3      0.026
   7    4    5   12    179.974
   7    4    5   13    179.974
   5    4    6    8    179.974
   5    4    6   14      0.026
   7    4    6    8      0.026
   7    4    6   14    179.974
   5    4    7    9    179.974
   5    4    7   15      0.026
   6    4    7    9      0.026
   6    4    7   15    179.974
   4    6    8    1    179.974
   4    6    8   10      0.026
  14    6    8    1      0.026
  14    6    8   10    179.974
   4    7    9   10      0.026
   4    7    9   17    179.974
  15    7    9   10    179.974
  15    7    9   17      0.026
   1    8   10    2      0.026
   1    8   10    9    179.974
   6    8   10    2    179.974
   6    8   10    9      0.026
   7    9   10    2    179.974
   7    9   10    8      0.026
  17    9   10    2      0.026
  17    9   10    8    179.974