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2-amino-6-methyl-benzonitrile
2-amino-6-methyl-benzonitrile ID: AN-40266
CAS:56043-01-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Nc1c(c(ccc1)C)C#N	279973
FORMULA: C8H8N2
MASS: 132.1625
EXACT MASS: 132.0687483
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    2.6458     0.0000 
   C   3    2.6458     2.6457     0.0000 
   C   4    1.7321     2.0000     1.0000     0.0000 
   C   5    1.0001     2.6457     1.7320     1.0000     0.0000 
   C   6    3.0000     3.6055     1.0000     1.7320     2.0000     0.0000 
   C   7    1.7321     3.6055     2.0000     1.7320     1.0000     1.7320 
   C   8    2.6458     4.0000     1.7320     2.0000     1.7320     1.0000 
   C   9    3.4641     2.6457     1.0000     1.7320     2.6457     1.7320 
   C  10    2.0000     1.0000     1.7320     1.0000     1.7320     2.6457 
   H  11    3.6201     4.0601     1.4158     2.2901     2.6200     0.6201 
   H  12    1.8397     4.0601     2.6200     2.2901     1.4158     2.2901 
   H  13    3.1408     4.6200     2.2901     2.6200     2.2901     1.4158 
   H  14    3.8121     3.2566     1.1766     2.1114     2.9082     1.5200 
   H  15    4.0131     2.8292     1.6200     2.2901     3.2380     2.2901 
   H  16    3.1995     2.0403     1.1766     1.5200     2.5120     2.1114 
   H  17    0.6200     3.2380     3.1408     2.2901     1.4158     3.3533 
   H  18    0.6200     2.2146     2.8292     1.8397     1.4158     3.3533 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.9999     2.6457     0.0000 
   C  10    2.6457     3.0000     2.0000     0.0000 
   H  11    2.2901     1.4158     1.8397     3.1408     0.0000 
   H  12    0.6201     1.4158     3.6200     3.1408     2.8060     0.0000 
   H  13    1.4158     0.6200     3.1407     3.6200     1.6200     1.6200 
   H  14    3.0633     2.5121     0.6200     2.5557     1.4245     3.6727 
   H  15    3.6200     3.2380     0.6201     2.3716     2.2901     4.2400 
   H  16    3.0633     2.9083     0.6200     1.4955     2.3470     3.6727 
   H  17    1.8397     2.8292     4.0130     2.6200     3.9666     1.7320 
   H  18    2.2901     3.1408     3.5191     1.7733     3.9666     2.4522 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.9170     0.0000 
   H  15    3.7058     0.8768     0.0000 
   H  16    3.4624     1.2399     0.8769     0.0000 
   H  17    3.2380     4.3170     4.5802     3.7869     0.0000 
   H  18    3.6739     3.9474     4.0131     3.1552     1.0739     0.0000 




ATOMIC CHARGES
   N   1   -0.3569621095
   N   2   -0.1908001263
   C   3   -0.0313078167
   C   4    0.0752327437
   C   5    0.0423872803
   C   6   -0.0575039322
   C   7   -0.0397747233
   C   8   -0.0597004225
   C   9   -0.0384291983
   C  10    0.1012615920
   H  11    0.0620585388
   H  12    0.0636269312
   H  13    0.0618241812
   H  14    0.0277913308
   H  15    0.0277913308
   H  16    0.0277913308
   H  17    0.1423565346
   H  18    0.1423565346


BOND ANGLES
   5    1   17  Car  Npl   HC    120.000
   5    1   18  Car  Npl   HC    119.998
  17    1   18   HC  Npl   HC    120.002
   4    3    6  Car  Car  Car    120.001
   4    3    9  Car  Car   C3    119.999
   6    3    9  Car  Car   C3    120.001
   3    4    5  Car  Car  Car    119.999
   3    4   10  Car  Car   C1    120.001
   5    4   10  Car  Car   C1    120.001
   1    5    4  Npl  Car  Car    120.001
   1    5    7  Npl  Car  Car    119.998
   4    5    7  Car  Car  Car    120.001
   3    6    8  Car  Car  Car    120.001
   3    6   11  Car  Car   HC    119.997
   8    6   11  Car  Car   HC    120.002
   5    7    8  Car  Car  Car    120.001
   5    7   12  Car  Car   HC    119.997
   8    7   12  Car  Car   HC    120.002
   6    8    7  Car  Car  Car    119.999
   6    8   13  Car  Car   HC    120.001
   7    8   13  Car  Car   HC    120.001
   3    9   14  Car   C3   HC     90.001
   3    9   15  Car   C3   HC    179.974
   3    9   16  Car   C3   HC     89.999
  14    9   15   HC   C3   HC     89.995
  14    9   16   HC   C3   HC    179.974
  15    9   16   HC   C3   HC     90.005
   2   10    4   N1   C1  Car    179.974


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