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1-methylindol-4-amine
1-methylindol-4-amine ID: AN-35650
CAS:85696-95-3
Supplier:AN PharmaTech Co Ltd

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SMILES:n1(c2c(cc1)c(N)ccc2)C	22170307
FORMULA: C9H10N2
MASS: 146.1891
EXACT MASS: 146.0843983
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    3.3393     0.0000 
   C   3    0.9941     2.6457     0.0000 
   C   4    1.6117     1.7320     1.0000     0.0000 
   C   5    1.6095     2.1709     1.6118     0.9942     0.0000 
   C   6    2.5576     1.0000     1.7320     1.0000     1.8228     0.0000 
   C   7    0.9940     3.1210     1.6095     1.6095     0.9941     2.5962 
   C   8    1.8228     3.0000     1.0000     1.7320     2.5577     2.0000 
   C   9    1.0000     4.3137     1.7763     2.5818     2.5788     3.4782 
   C  10    2.9792     1.7320     2.0000     1.7320     2.6956     1.0000 
   C  11    2.6956     2.6457     1.7320     2.0000     2.9792     1.7320 
   H  12    2.2072     2.0945     2.2101     1.4479     0.6200     2.0433 
   H  13    1.4478     3.6188     2.2073     2.2073     1.4479     3.1774 
   H  14    1.9872     3.6200     1.4158     2.2901     3.0272     2.6200 
   H  15    1.1766     4.2352     1.5943     2.5372     2.7667     3.3229 
   H  16    1.6200     4.9231     2.3460     3.1926     3.1893     4.0679 
   H  17    1.1766     4.4776     2.1302     2.7682     2.5327     3.7314 
   H  18    3.5979     1.8396     2.6199     2.2900     3.2152     1.4157 
   H  19    3.2152     3.1407     2.2900     2.6199     3.5979     2.2900 
   H  20    3.9013     0.6200     3.1407     2.2900     2.7900     1.4158 
   H  21    3.3657     0.6201     2.8292     1.8397     1.9728     1.4158 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5962     0.0000 
   C   9    1.7763     2.2532     0.0000 
   C  10    3.3000     1.7320     3.7443     0.0000 
   C  11    3.3000     1.0000     3.2418     1.0000     0.0000 
   H  12    1.4479     3.1227     3.1515     3.0069     3.4394     0.0000 
   H  13    0.6200     3.1774     1.9693     3.9140     3.9140     1.7221 
   H  14    2.8922     0.6200     2.1272     2.2901     1.4158     3.6200 
   H  15    2.1301     1.8028     0.6200     3.4278     2.8025     3.3750 
   H  16    2.3460     2.6776     0.6201     4.2678     3.6776     3.7516 
   H  17    1.5943     2.7700     0.6201     4.1302     3.7327     3.0401 
   H  18    3.8842     2.2900     4.3602     0.6200     1.4158     3.4575 
   H  19    3.8842     1.4157     3.6503     1.4158     0.6200     4.0585 
   H  20    3.7333     3.3533     4.8580     1.8397     2.8292     2.7018 
   H  21    2.9651     3.3533     4.3636     2.2901     3.1408     1.7302 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.4235     0.0000 
   H  15    2.4477     1.5682     0.0000 
   H  16    2.4470     2.4262     0.8768     0.0000 
   H  17    1.5918     2.7129     1.2400     0.8769     0.0000 
   H  18    4.4924     2.8059     4.0285     4.8763     4.7502     0.0000 
   H  19    4.4924     1.6199     3.1492     4.0226     4.1835     1.6200 
   H  20    4.2377     3.9665     4.7345     5.4591     5.0551     1.7320 
   H  21    3.3884     3.9665     4.3729     4.9828     4.4417     2.4522 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    3.2380     0.0000 
   H  21    3.6739     1.0739     0.0000 



ATOMIC CHARGES
   N   1   -0.3496293672
   N   2   -0.3574531581
   C   3    0.0505791796
   C   4    0.0204560305
   C   5   -0.0346964464
   C   6    0.0338107848
   C   7    0.0054501950
   C   8   -0.0374974300
   C   9    0.0118702346
   C  10   -0.0403439649
   C  11   -0.0580428308
   H  12    0.0639115033
   H  13    0.0809031300
   H  14    0.0638282599
   H  15    0.0455624278
   H  16    0.0455624278
   H  17    0.0455624278
   H  18    0.0636083518
   H  19    0.0618790028
   H  20    0.1423396207
   H  21    0.1423396207


BOND ANGLES
   3    1    7  Car  Nar  Car    108.103
   3    1    9  Car  Nar   C3    125.944
   7    1    9  Car  Nar   C3    125.953
   6    2   20  Car  Npl   HC    120.002
   6    2   21  Car  Npl   HC    119.997
  20    2   21   HC  Npl   HC    120.001
   1    3    4  Nar  Car  Car    107.848
   1    3    8  Nar  Car  Car    132.151
   4    3    8  Car  Car  Car    120.001
   3    4    5  Car  Car  Car    107.854
   3    4    6  Car  Car  Car    120.001
   5    4    6  Car  Car  Car    132.146
   4    5    7  Car  Car  Car    108.094
   4    5   12  Car  Car   HC    125.952
   7    5   12  Car  Car   HC    125.953
   2    6    4  Npl  Car  Car    120.001
   2    6   10  Npl  Car  Car    120.001
   4    6   10  Car  Car  Car    119.999
   1    7    5  Nar  Car  Car    108.101
   1    7   13  Nar  Car   HC    125.951
   5    7   13  Car  Car   HC    125.948
   3    8   11  Car  Car  Car    119.999
   3    8   14  Car  Car   HC    120.001
  11    8   14  Car  Car   HC    120.001
   1    9   15  Nar   C3   HC     90.003
   1    9   16  Nar   C3   HC    179.974
   1    9   17  Nar   C3   HC     90.000
  15    9   16   HC   C3   HC     89.997
  15    9   17   HC   C3   HC    179.974
  16    9   17   HC   C3   HC     90.000
   6   10   11  Car  Car  Car    120.001
   6   10   18  Car  Car   HC    119.998
  11   10   18  Car  Car   HC    120.002
   8   11   10  Car  Car  Car    120.001
   8   11   19  Car  Car   HC    119.998
  10   11   19  Car  Car   HC    120.002


TORSION ANGLES
   7    1    3    4      0.026
   7    1    3    8    179.974
   9    1    3    4    179.974
   9    1    3    8      0.026
   3    1    7    5      0.026
   3    1    7   13    179.974
   9    1    7    5    179.974
   9    1    7   13      0.026
   3    1    9   15      0.026
   3    1    9   16      0.026
   3    1    9   17    179.974
   7    1    9   15    179.974
   7    1    9   16    179.974
   7    1    9   17      0.026
  20    2    6    4    179.974
  20    2    6   10      0.026
  21    2    6    4      0.026
  21    2    6   10    179.974
   1    3    4    5      0.026
   1    3    4    6    179.974
   8    3    4    5    179.974
   8    3    4    6      0.026
   1    3    8   11    179.974
   1    3    8   14      0.026
   4    3    8   11      0.026
   4    3    8   14    179.974
   3    4    5    7      0.026
   3    4    5   12    179.974
   6    4    5    7    179.974
   6    4    5   12      0.026
   3    4    6    2    179.974
   3    4    6   10      0.026
   5    4    6    2      0.026
   5    4    6   10    179.974
   4    5    7    1      0.026
   4    5    7   13    179.974
  12    5    7    1    179.974
  12    5    7   13      0.026
   2    6   10   11    179.974
   2    6   10   18      0.026
   4    6   10   11      0.026
   4    6   10   18    179.974
   3    8   11   10      0.026
   3    8   11   19    179.974
  14    8   11   10    179.974
  14    8   11   19      0.026
   6   10   11    8      0.026
   6   10   11   19    179.974
  18   10   11    8    179.974
  18   10   11   19      0.026