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4-propoxybenzene-1,2-diamine
4-propoxybenzene-1,2-diamine ID: AN-40194
CAS:56190-17-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CCC)c1cc(N)c(N)cc1	92054
FORMULA: C9H14N2O
MASS: 166.2203
EXACT MASS: 166.1106131
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    3.4641     0.0000 
   N   3    4.0000     2.0000     0.0000 
   C   4    1.0000     4.3589     4.5826     0.0000 
   C   5    1.7321     5.1962     5.5678     1.0001     0.0000 
   C   6    1.0000     2.6457     3.0000     1.7320     2.6458     0.0000 
   C   7    2.6457     1.0000     1.7321     3.4641     4.3589     1.7320 
   C   8    1.7320     1.7320     2.6458     2.6457     3.4641     1.0000 
   C   9    2.9999     1.7320     1.0001     3.6055     4.5826     2.0000 
   C  10    1.7320     3.0000     2.6458     2.0000     3.0000     1.0000 
   C  11    2.6457     2.6457     1.7321     2.9999     4.0000     1.7320 
   C  12    2.6458     6.0828     6.2450     1.7321     1.0000     3.4641 
   H  13    1.0812     4.0506     4.0631     0.6199     1.5968     1.4155 
   H  14    1.5967     4.8281     4.8385     0.6200     1.0813     2.1829 
   H  15    2.1829     5.6148     6.1177     1.5968     0.6199     3.1512 
   H  16    1.4156     4.8211     5.3984     1.0813     0.6200     2.4059 
   H  17    1.8397     1.8397     3.1409     2.8292     3.5191     1.4158 
   H  18    1.8396     3.6200     3.1408     1.7732     2.7431     1.4158 
   H  19    3.1408     3.1408     1.8397     3.3533     4.3434     2.2901 
   H  20    2.5121     5.8449     5.8323     1.5201     1.1766     3.1995 
   H  21    3.2380     6.6486     6.7056     2.2901     1.6200     4.0131 
   H  22    2.9083     6.3723     6.6899     2.1115     1.1766     3.8121 
   H  23    3.5191     0.6200     2.6200     4.4726     5.2330     2.8292 
   H  24    4.0130     0.6201     1.7732     4.8708     5.7415     3.1408 
   H  25    4.3433     2.6200     0.6200     4.8212     5.8193     3.3533 
   H  26    4.3433     1.7733     0.6200     5.0104     5.9770     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    2.0000     1.7320     1.7320     0.0000 
   C  11    1.7320     2.0000     1.0000     1.0000     0.0000 
   C  12    5.1962     4.3589     5.2915     3.6056     4.5826     0.0000 
   H  13    3.1021     2.4059     3.1102     1.4332     2.4267     2.1829 
   H  14    3.8917     3.1512     3.8981     2.1943     3.1671     1.4156 
   H  15    4.8281     3.8917     5.1245     3.5888     4.5875     1.0812 
   H  16    4.0507     3.1022     4.3997     2.9561     3.9399     1.5967 
   H  17    1.4158     0.6201     2.2901     2.2901     2.6200     4.4726 
   H  18    2.6200     2.2901     2.2901     0.6200     1.4158     3.2069 
   H  19    2.2901     2.6200     1.4158     1.4158     0.6201     4.8213 
   H  20    4.9156     4.1517     4.9080     3.1879     4.1339     0.6200 
   H  21    5.7415     4.9340     5.7745     4.0601     5.0104     0.6200 
   H  22    5.5323     4.6403     5.7166     4.0751     5.0675     0.6200 
   H  23    1.4158     1.8397     2.2900     3.3533     3.1407     6.1648 
   H  24    1.4158     2.2901     1.8397     3.3533     2.8292     6.6019 
   H  25    2.2901     3.1408     1.4158     2.8292     1.8397     6.4222 
   H  26    1.8397     2.8292     1.4158     3.1408     2.2901     6.7056 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.2063     1.6888     0.0000 
   H  16    1.6888     1.4515     0.7971     0.0000 
   H  17    2.7169     3.3946     3.8653     3.0690     0.0000 
   H  18    1.1541     1.7992     3.3572     2.8258     2.8059     0.0000 
   H  19    2.7467     3.4185     4.9496     4.3562     3.2401     1.6200 
   H  20    1.8217     1.0254     1.5200     1.7880     4.3482     2.7290 
   H  21    2.6726     1.8777     1.6309     2.2128     5.0728     3.6056 
   H  22    2.6421     1.9301     0.8924     1.6343     4.6766     3.7270 
   H  23    4.2428     4.9904     5.5966     4.7998     1.7321     3.9665 
   H  24    4.5177     5.3074     6.1817     5.3920     2.4523     3.9665 
   H  25    4.2619     5.0066     6.3937     5.7093     3.6740     3.2380 
   H  26    4.5254     5.3139     6.5026     5.7572     3.2380     3.6739 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    4.3206     0.0000 
   H  21    5.1928     0.8768     0.0000 
   H  22    5.3470     1.2400     0.8768     0.0000 
   H  23    3.6739     5.9861     6.7523     6.3988     0.0000 
   H  24    3.2380     6.3310     7.1536     6.9179     1.0739     0.0000 
   H  25    1.7320     5.9661     6.8429     6.9039     3.2400     2.3715 
   H  26    2.4522     6.3230     7.1901     7.1217     2.3716     1.3800 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.4919103735
   N   2   -0.3564541367
   N   3   -0.3565435837
   C   4    0.0893340477
   C   5   -0.0214736009
   C   6    0.1223577393
   C   7    0.0489772906
   C   8    0.0025117603
   C   9    0.0457233252
   C  10   -0.0180875774
   C  11   -0.0358012197
   C  12   -0.0621978783
   H  13    0.0696215219
   H  14    0.0696215219
   H  15    0.0295222502
   H  16    0.0295222502
   H  17    0.0673098278
   H  18    0.0654594505
   H  19    0.0637609683
   H  20    0.0230816343
   H  21    0.0230816343
   H  22    0.0230816343
   H  23    0.1423760131
   H  24    0.1423760131
   H  25    0.1423747437
   H  26    0.1423747437


BOND ANGLES
   4    1    6   C3   O3  Car    120.001
   7    2   23  Car  Npl   HC    120.002
   7    2   24  Car  Npl   HC    119.997
  23    2   24   HC  Npl   HC    120.001
   9    3   25  Car  Npl   HC    120.000
   9    3   26  Car  Npl   HC    119.998
  25    3   26   HC  Npl   HC    120.002
   1    4    5   O3   C3   C3    119.998
   1    4   13   O3   C3   HC     79.995
   1    4   14   O3   C3   HC    160.004
   5    4   13   C3   C3   HC    160.007
   5    4   14   C3   C3   HC     79.998
  13    4   14   HC   C3   HC     80.009
   4    5   12   C3   C3   C3    119.998
   4    5   15   C3   C3   HC    160.007
   4    5   16   C3   C3   HC     79.998
  12    5   15   C3   C3   HC     79.995
  12    5   16   C3   C3   HC    160.004
  15    5   16   HC   C3   HC     80.009
   1    6    8   O3  Car  Car    120.001
   1    6   10   O3  Car  Car    119.999
   8    6   10  Car  Car  Car    120.001
   2    7    8  Npl  Car  Car    120.001
   2    7    9  Npl  Car  Car    120.001
   8    7    9  Car  Car  Car    119.999
   6    8    7  Car  Car  Car    120.001
   6    8   17  Car  Car   HC    119.997
   7    8   17  Car  Car   HC    120.002
   3    9    7  Npl  Car  Car    120.001
   3    9   11  Npl  Car  Car    119.998
   7    9   11  Car  Car  Car    120.001
   6   10   11  Car  Car  Car    119.999
   6   10   18  Car  Car   HC    120.001
  11   10   18  Car  Car   HC    120.001
   9   11   10  Car  Car  Car    120.001
   9   11   19  Car  Car   HC    119.997
  10   11   19  Car  Car   HC    120.002
   5   12   20   C3   C3   HC     90.000
   5   12   21   C3   C3   HC    179.974
   5   12   22   C3   C3   HC     90.000
  20   12   21   HC   C3   HC     90.000
  20   12   22   HC   C3   HC    179.974
  21   12   22   HC   C3   HC     90.000


TORSION ANGLES
   6    1    4    5    179.974
   6    1    4   13      0.026
   6    1    4   14      0.026
   4    1    6    8    179.974
   4    1    6   10      0.026
  23    2    7    8      0.026
  23    2    7    9    179.974
  24    2    7    8    179.974
  24    2    7    9      0.026
  25    3    9    7    179.974
  25    3    9   11      0.026
  26    3    9    7      0.026
  26    3    9   11    179.974
   1    4    5   12    179.974
   1    4    5   15      0.026
   1    4    5   16      0.026
  13    4    5   12      0.026
  13    4    5   15    179.974
  13    4    5   16    179.974
  14    4    5   12      0.026
  14    4    5   15    179.974
  14    4    5   16    179.974
   4    5   12   20      0.026
   4    5   12   21    180.000
   4    5   12   22    179.974
  15    5   12   20    179.974
  15    5   12   21    180.000
  15    5   12   22      0.026
  16    5   12   20    179.974
  16    5   12   21    180.000
  16    5   12   22      0.026
   1    6    8    7    179.974
   1    6    8   17      0.026
  10    6    8    7      0.026
  10    6    8   17    179.974
   1    6   10   11    179.974
   1    6   10   18      0.026
   8    6   10   11      0.026
   8    6   10   18    179.974
   2    7    8    6    179.974
   2    7    8   17      0.026
   9    7    8    6      0.026
   9    7    8   17    179.974
   2    7    9    3      0.026
   2    7    9   11    179.974
   8    7    9    3    179.974
   8    7    9   11      0.026
   3    9   11   10    179.974
   3    9   11   19      0.026
   7    9   11   10      0.026
   7    9   11   19    179.974
   6   10   11    9      0.026
   6   10   11   19    179.974
  18   10   11    9    179.974
  18   10   11   19      0.026