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4-(aminomethyl)benzoic acid
4-(aminomethyl)benzoic acid ID: AN-1157
CAS:56-91-7
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(=O)c1ccc(CN)cc1	65526
FORMULA: C8H9NO2
MASS: 151.1626
EXACT MASS: 151.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    5.2915     5.0000     0.0000 
   C   4    3.6055     3.6056     1.7321     0.0000 
   C   5    4.5826     4.5826     1.0001     1.0000     0.0000 
   C   6    3.0000     3.4641     2.6458     1.0000     1.7320     0.0000 
   C   7    3.4641     3.0000     2.0000     1.0001     1.7321     1.7321 
   C   8    1.7320     1.7321     3.6056     2.0000     3.0000     1.7320 
   C   9    2.0000     2.6458     3.4641     1.7320     2.6457     1.0000 
   C  10    2.6458     2.0000     3.0000     1.7321     2.6458     2.0000 
   C  11    1.0000     1.0001     4.5826     3.0000     4.0000     2.6457 
   H  12    5.1245     5.1957     1.0813     1.5967     0.6200     2.1829 
   H  13    4.3997     4.6339     1.5968     1.0812     0.6199     1.4155 
   H  14    3.3533     4.0130     2.8292     1.4157     1.8396     0.6200 
   H  15    4.0130     3.3533     1.7732     1.4158     1.8397     2.2901 
   H  16    1.7732     2.8292     4.0130     2.2900     3.1407     1.4158 
   H  17    2.8292     1.7732     3.3533     2.2901     3.1408     2.6200 
   H  18    5.8809     5.6200     0.6200     2.2901     1.4158     3.1408 
   H  19    5.2100     4.7206     0.6200     1.8397     1.4158     2.8292 
   H  20    0.6200     1.8397     5.8809     4.2100     5.1927     3.6200 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     1.0001     1.7321     0.0000 
   C  11    2.6458     1.0000     1.7320     1.7321     0.0000 
   H  12    2.3451     3.5889     3.1512     3.2657     4.5875     0.0000 
   H  13    2.0295     2.9560     2.4059     2.8113     3.9399     0.7971 
   H  14    2.2901     2.2900     1.4158     2.6200     3.1407     2.1355 
   H  15    0.6200     2.2901     2.6200     1.4158     3.1408     2.3980 
   H  16    2.6200     1.4157     0.6200     2.2901     1.8396     3.5955 
   H  17    1.4158     1.4158     2.2901     0.6200     1.8397     3.7574 
   H  18    2.6200     4.2101     4.0131     3.6200     5.1927     1.2046 
   H  19    1.7732     3.4849     3.5192     2.7431     4.4187     1.6620 
   H  20    4.0131     2.2901     2.6200     3.1408     1.4158     5.7400 

              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    2.8161     1.6200     3.2400     0.0000 
   H  17    3.3700     3.2400     1.6200     2.8059     0.0000 
   H  18    1.9203     3.2380     2.3716     4.5380     3.9665     0.0000 
   H  19    2.0354     3.1269     1.3800     4.1077     3.0000     1.0739 
   H  20    5.0188     3.9665     4.5380     2.3716     3.2380     6.4759 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    5.7745     0.0000 



ATOMIC CHARGES
   O   1   -0.4771244665
   O   2   -0.2451308255
   N   3   -0.3261038644
   C   4   -0.0337484102
   C   5    0.0185442170
   C   6   -0.0565819300
   C   7   -0.0565819300
   C   8    0.0588507450
   C   9   -0.0474757362
   C  10   -0.0474757362
   C  11    0.3368019476
   H  12    0.0471272210
   H  13    0.0471272210
   H  14    0.0620902398
   H  15    0.0620902398
   H  16    0.0625726838
   H  17    0.0625726838
   H  18    0.1185187744
   H  19    0.1185187744
   H  20    0.2954081512


BOND ANGLES
  11    1   20   C2   O3   HO    120.001
   5    3   18   C3   N3   HC    119.998
   5    3   19   C3   N3   HC    120.000
  18    3   19   HC   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    9  Car  Car  Car    120.001
   4    6   14  Car  Car   HC    119.998
   9    6   14  Car  Car   HC    120.002
   4    7   10  Car  Car  Car    119.998
   4    7   15  Car  Car   HC    120.000
  10    7   15  Car  Car   HC    120.002
   9    8   10  Car  Car  Car    120.001
   9    8   11  Car  Car   C2    120.001
  10    8   11  Car  Car   C2    119.998
   6    9    8  Car  Car  Car    120.001
   6    9   16  Car  Car   HC    120.002
   8    9   16  Car  Car   HC    119.998
   7   10    8  Car  Car  Car    119.998
   7   10   17  Car  Car   HC    120.002
   8   10   17  Car  Car   HC    120.000
   1   11    2   O3   C2   O2    120.001
   1   11    8   O3   C2  Car    120.001
   2   11    8   O2   C2  Car    119.998


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