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4-amino-N-(4-aminophenyl)benzamide
4-amino-N-(4-aminophenyl)benzamide ID: AN-47618
CAS:785-30-8
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(Nc1ccc(N)cc1)c1ccc(N)cc1	69917
FORMULA: C13H13N3O
MASS: 227.2618
EXACT MASS: 227.1058621
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    1.7321     0.0000 
   N   3    4.3589     4.0000     0.0000 
   N   4    4.5826     4.5826     8.5440     0.0000 
   C   5    2.0000     1.0000     3.0000     5.5678     0.0000 
   C   6    1.7321     1.7320     5.5678     3.0000     2.6457     0.0000 
   C   7    1.0001     1.0000     4.5826     4.0000     1.7320     1.0000 
   C   8    3.0000     1.7320     2.6457     6.2450     1.0000     3.4641 
   C   9    1.7321     1.7320     2.6457     6.0000     1.0000     3.0000 
   C  10    2.0000     2.6458     6.2450     2.6458     3.4641     1.0001 
   C  11    2.6458     2.0000     6.0000     2.6457     3.0000     1.0000 
   C  12    3.4641     3.0000     1.0000     7.5498     2.0000     4.5826 
   C  13    3.6056     3.6055     7.5498     1.0000     4.5826     2.0000 
   C  14    3.6056     2.6457     1.7320     7.2111     1.7320     4.3589 
   C  15    2.6458     2.6457     1.7320     7.0000     1.7320     4.0000 
   C  16    3.0000     3.4641     7.2111     1.7321     4.3589     1.7321 
   C  17    3.4641     3.0000     7.0000     1.7320     4.0000     1.7320 
   H  18    2.2901     0.6200     4.3433     4.4186     1.4158     1.8396 
   H  19    3.3533     1.8396     3.1407     6.1257     1.4157     3.5191 
   H  20    1.2347     1.8397     3.1408     5.7153     1.4158     2.7431 
   H  21    1.7732     2.8292     6.1257     3.1408     3.5192     1.4158 
   H  22    2.8292     1.7732     5.7153     3.1407     2.7431     1.4157 
   H  23    4.2100     3.1407     1.8396     7.6540     2.2900     4.8707 
   H  24    2.8292     3.1408     1.8397     7.3297     2.2901     4.3433 
   H  25    3.3533     4.0130     7.6540     1.8397     4.8708     2.2901 
   H  26    4.0130     3.3533     7.3297     1.8396     4.3433     2.2900 
   H  27    4.8708     4.3433     0.6200     8.9210     3.3533     5.9770 
   H  28    4.4726     4.3433     0.6201     8.8161     3.3533     5.8193 
   H  29    4.8212     5.0104     8.9210     0.6201     5.9770     3.3533 
   H  30    5.0104     4.8212     8.8161     0.6200     5.8193     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.7321     4.3589     3.6056     0.0000 
   C  11    1.7320     3.6055     3.6055     1.7321     0.0000 
   C  12    3.6055     1.7320     1.7320     5.2915     5.0000     0.0000 
   C  13    3.0000     5.2915     5.0000     1.7321     1.7320     6.5574 
   C  14    3.4641     1.0000     2.0000     5.1962     4.5826     1.0000 
   C  15    3.0000     2.0000     1.0000     4.5826     4.5826     1.0000 
   C  16    2.6458     5.1962     4.5826     1.0000     2.0000     6.2450 
   C  17    2.6457     4.5826     4.5826     2.0000     1.0000     6.0000 
   H  18    1.4157     1.8397     2.2900     2.8292     1.7732     3.3533 
   H  19    2.8291     0.6200     2.2900     4.4726     3.4849     2.2900 
   H  20    1.7733     2.2901     0.6201     3.2069     3.4849     2.2901 
   H  21    1.8397     4.4726     3.4849     0.6200     2.2901     5.2100 
   H  22    1.8396     3.2069     3.4849     2.2901     0.6200     4.7206 
   H  23    4.0130     1.4158     2.6199     5.7415     5.0104     1.4157 
   H  24    3.3533     2.6200     1.4158     4.8212     5.0104     1.4158 
   H  25    3.1408     5.7415     5.0104     1.4158     2.6200     6.7056 
   H  26    3.1407     4.8212     5.0104     2.6200     1.4158     6.3328 
   H  27    5.0104     2.8292     3.1407     6.7056     6.3328     1.4158 
   H  28    4.8212     3.1408     2.8292     6.4222     6.3328     1.4158 
   H  29    4.3433     6.7056     6.3328     2.8292     3.1408     7.9350 
   H  30    4.3433     6.4222     6.3328     3.1408     2.8292     7.8169 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.2450     0.0000 
   C  15    6.0000     1.7320     0.0000 
   C  16    1.0001     6.0828     5.5678     0.0000 
   C  17    1.0000     5.5678     5.5678     1.7321     0.0000 
   H  18    3.4849     2.8292     3.1407     3.5192     2.7431     0.0000 
   H  19    5.2100     1.4158     2.6199     5.2330     4.4186     1.7320 
   H  20    4.7206     2.6200     1.4158     4.2029     4.4187     2.4522 
   H  21    2.2901     5.2330     4.4187     1.4158     2.6200     3.1269 
   H  22    2.2900     4.2029     4.4186     2.6200     1.4158     1.3800 
   H  23    6.7055     0.6200     2.2900     6.6018     5.9770     3.2380 
   H  24    6.3328     2.2901     0.6201     5.8193     5.9770     3.6739 
   H  25    1.4158     6.6018     5.9770     0.6200     2.2901     4.1077 
   H  26    1.4157     5.8193     5.9770     2.2901     0.6200     3.0000 
   H  27    7.9350     1.8397     2.2900     7.6540     7.3297     4.6200 
   H  28    7.8169     2.2901     1.8397     7.4070     7.3297     4.7432 
   H  29    1.4158     7.6540     7.3297     1.8397     2.2901     4.9003 
   H  30    1.4158     7.4070     7.3297     2.2901     1.8397     4.5826 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    4.6666     3.0074     0.0000 
   H  22    3.0074     3.4724     2.8059     0.0000 
   H  23    1.6200     3.2400     5.8080     4.5826     0.0000 
   H  24    3.2400     1.6200     4.5826     4.9003     2.8059     0.0000 
   H  25    5.8080     4.5826     1.6200     3.2400     7.1370     6.1810 
   H  26    4.5826     4.9003     3.2400     1.6200     6.1810     6.4201 
   H  27    3.2380     3.6739     6.6237     6.0000     1.7320     2.4522 
   H  28    3.6739     3.2380     6.2450     6.0953     2.4522     1.7320 
   H  29    6.6237     6.0000     3.2380     3.6739     8.1202     7.6200 
   H  30    6.2450     6.0953     3.6739     3.2380     7.8144     7.6953 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    8.1202     7.6200     0.0000 
   H  28    7.8144     7.6953     1.0739     0.0000 
   H  29    1.7320     2.4522     9.3240     9.1610     0.0000 
   H  30    2.4522     1.7320     9.1610     9.1224     1.0739     0.0000 




ATOMIC CHARGES
   O   1   -0.2698522389
   N   2   -0.2815012017
   N   3   -0.3579576406
   N   4   -0.3579584345
   C   5    0.0337851756
   C   6    0.0371391370
   C   7    0.2482554065
   C   8   -0.0387346110
   C   9   -0.0387346110
   C  10   -0.0478898978
   C  11   -0.0478898978
   C  12    0.0246521522
   C  13    0.0245773725
   C  14   -0.0392988118
   C  15   -0.0392988118
   C  16   -0.0403351382
   C  17   -0.0403351382
   H  18    0.1551331834
   H  19    0.0636622905
   H  20    0.0636622905
   H  21    0.0625603952
   H  22    0.0625603952
   H  23    0.0636457991
   H  24    0.0636457991
   H  25    0.0636080895
   H  26    0.0636080895
   H  27    0.1423227161
   H  28    0.1423227161
   H  29    0.1423227126
   H  30    0.1423227126


BOND ANGLES
   5    2    7  Car  Nam   C2    120.001
   5    2   18  Car  Nam   HC    120.002
   7    2   18   C2  Nam   HC    119.998
  12    3   27  Car  Npl   HC    120.002
  12    3   28  Car  Npl   HC    119.997
  27    3   28   HC  Npl   HC    120.001
  13    4   29  Car  Npl   HC    119.997
  13    4   30  Car  Npl   HC    120.002
  29    4   30   HC  Npl   HC    120.001
   2    5    8  Nam  Car  Car    120.001
   2    5    9  Nam  Car  Car    120.001
   8    5    9  Car  Car  Car    119.999
   7    6   10   C2  Car  Car    119.998
   7    6   11   C2  Car  Car    120.001
  10    6   11  Car  Car  Car    120.001
   1    7    2   O2   C2  Nam    120.001
   1    7    6   O2   C2  Car    119.998
   2    7    6  Nam   C2  Car    120.001
   5    8   14  Car  Car  Car    120.001
   5    8   19  Car  Car   HC    119.998
  14    8   19  Car  Car   HC    120.002
   5    9   15  Car  Car  Car    120.001
   5    9   20  Car  Car   HC    120.002
  15    9   20  Car  Car   HC    119.997
   6   10   16  Car  Car  Car    119.998
   6   10   21  Car  Car   HC    120.000
  16   10   21  Car  Car   HC    120.002
   6   11   17  Car  Car  Car    120.001
   6   11   22  Car  Car   HC    119.998
  17   11   22  Car  Car   HC    120.002
   3   12   14  Npl  Car  Car    120.001
   3   12   15  Npl  Car  Car    120.001
  14   12   15  Car  Car  Car    119.999
   4   13   16  Npl  Car  Car    119.998
   4   13   17  Npl  Car  Car    120.001
  16   13   17  Car  Car  Car    120.001
   8   14   12  Car  Car  Car    120.001
   8   14   23  Car  Car   HC    120.002
  12   14   23  Car  Car   HC    119.998
   9   15   12  Car  Car  Car    120.001
   9   15   24  Car  Car   HC    119.997
  12   15   24  Car  Car   HC    120.002
  10   16   13  Car  Car  Car    119.998
  10   16   25  Car  Car   HC    120.002
  13   16   25  Car  Car   HC    120.000
  11   17   13  Car  Car  Car    120.001
  11   17   26  Car  Car   HC    120.002
  13   17   26  Car  Car   HC    119.998


TORSION ANGLES
   7    2    5    8    179.974
   7    2    5    9      0.026
  18    2    5    8      0.026
  18    2    5    9    179.974
   5    2    7    1      0.026
   5    2    7    6    179.974
  18    2    7    1    179.974
  18    2    7    6      0.026
  27    3   12   14      0.026
  27    3   12   15    179.974
  28    3   12   14    179.974
  28    3   12   15      0.026
  29    4   13   16      0.026
  29    4   13   17    179.974
  30    4   13   16    179.974
  30    4   13   17      0.026
   2    5    8   14    179.974
   2    5    8   19      0.026
   9    5    8   14      0.026
   9    5    8   19    179.974
   2    5    9   15    179.974
   2    5    9   20      0.026
   8    5    9   15      0.026
   8    5    9   20    179.974
  10    6    7    1      0.026
  10    6    7    2    179.974
  11    6    7    1    179.974
  11    6    7    2      0.026
   7    6   10   16    179.974
   7    6   10   21      0.026
  11    6   10   16      0.026
  11    6   10   21    179.974
   7    6   11   17    179.974
   7    6   11   22      0.026
  10    6   11   17      0.026
  10    6   11   22    179.974
   5    8   14   12      0.026
   5    8   14   23    179.974
  19    8   14   12    179.974
  19    8   14   23      0.026
   5    9   15   12      0.026
   5    9   15   24    179.974
  20    9   15   12    179.974
  20    9   15   24      0.026
   6   10   16   13      0.026
   6   10   16   25    179.974
  21   10   16   13    179.974
  21   10   16   25      0.026
   6   11   17   13      0.026
   6   11   17   26    179.974
  22   11   17   13    179.974
  22   11   17   26      0.026
   3   12   14    8    179.974
   3   12   14   23      0.026
  15   12   14    8      0.026
  15   12   14   23    179.974
   3   12   15    9    179.974
   3   12   15   24      0.026
  14   12   15    9      0.026
  14   12   15   24    179.974
   4   13   16   10    179.974
   4   13   16   25      0.026
  17   13   16   10      0.026
  17   13   16   25    179.974
   4   13   17   11    179.974
   4   13   17   26      0.026
  16   13   17   11      0.026
  16   13   17   26    179.974