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N-Butylbenzylamine
N-Butylbenzylamine ID: API-45673
CAS:2403-22-7
Supplier:APIchem

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SMILES:N(CCCC)Cc1ccccc1	ChemMol.com
FORMULA: C11H17N
MASS: 163.2594
EXACT MASS: 163.1360995
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.7321     0.0000 
   C   3    1.0000     1.0001     0.0000 
   C   4    2.6458     1.0000     1.7321     0.0000 
   C   5    1.0000     2.6458     1.7320     3.4641     0.0000 
   C   6    1.7320     3.4641     2.6457     4.3589     1.0000     0.0000 
   C   7    3.4641     1.7320     2.6458     1.0000     4.3589     5.1962 
   C   8    2.0000     3.6056     3.0000     4.5826     1.7320     1.0000 
   C   9    2.6457     4.3589     3.4641     5.1962     1.7320     1.0000 
   C  10    3.0000     4.5826     4.0000     5.5678     2.6457     1.7320 
   C  11    3.4641     5.1962     4.3589     6.0828     2.6457     1.7320 
   C  12    3.6055     5.2915     4.5826     6.2450     3.0000     2.0000 
   H  13    1.4156     0.6200     1.0813     1.5967     2.4059     3.1022 
   H  14    2.1830     0.6200     1.5969     1.0812     3.1513     3.8918 
   H  15    1.5967     1.0813     0.6200     1.4156     2.1829     3.1512 
   H  16    1.0812     1.5968     0.6199     2.1829     1.4155     2.4059 
   H  17    3.1512     1.5967     2.1829     0.6200     3.8917     4.8281 
   H  18    2.4059     1.0812     1.4155     0.6200     3.1021     4.0506 
   H  19    1.0812     2.4059     1.4155     3.1022     0.6200     1.5967 
   H  20    1.5968     3.1513     2.1829     3.8918     0.6200     1.0812 
   H  21    0.6201     1.8397     1.4158     2.8292     1.4158     1.8397 
   H  22    3.1995     1.5200     2.5121     1.1766     4.1517     4.9156 
   H  23    4.0130     2.2900     3.2380     1.6199     4.9340     5.7415 
   H  24    3.8121     2.1114     2.9083     1.1766     4.6403     5.5322 
   H  25    1.7733     3.2069     2.7431     4.2029     1.8397     1.4158 
   H  26    2.8291     4.4726     3.5191     5.2330     1.8396     1.4157 
   H  27    3.3533     4.8212     4.3433     5.8193     3.1408     2.2901 
   H  28    4.0130     5.7415     4.8707     6.6018     3.1407     2.2900 
   H  29    4.2100     5.8809     5.1927     6.8428     3.6200     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.2915     0.0000 
   C   9    6.0828     1.7320     0.0000 
   C  10    6.2450     1.0000     2.0000     0.0000 
   C  11    6.9282     2.0000     1.0000     1.7320     0.0000 
   C  12    7.0000     1.7320     1.7320     1.0000     1.0000     0.0000 
   H  13    2.1829     3.1102     4.0507     4.0630     4.8211     4.8263 
   H  14    1.4155     3.8982     4.8282     4.8385     5.6149     5.6193 
   H  15    2.4059     3.5889     3.8917     4.5875     4.8281     5.1245 
   H  16    3.1512     2.9560     3.1021     3.9399     4.0506     4.3997 
   H  17    1.0813     5.1245     5.6148     6.1177     6.5338     6.7558 
   H  18    1.5968     4.3997     4.8210     5.3983     5.7469     5.9981 
   H  19    4.0507     2.3451     2.1829     3.2657     3.1512     3.5889 
   H  20    4.8282     2.0295     1.4155     2.8113     2.4059     2.9561 
   H  21    3.5191     1.7733     2.8292     2.7431     3.5192     3.4849 
   H  22    0.6200     4.9081     5.8449     5.8323     6.6400     6.6344 
   H  23    0.6200     5.7745     6.6486     6.7056     7.4716     7.4970 
   H  24    0.6200     5.7166     6.3723     6.6898     7.2581     7.3996 
   H  25    4.8399     0.6201     2.2901     1.4158     2.6200     2.2901 
   H  26    6.1647     2.2900     0.6200     2.6199     1.4158     2.2900 
   H  27    6.4222     1.4158     2.6200     0.6201     2.2901     1.4158 
   H  28    7.4716     2.6199     1.4158     2.2900     0.6200     1.4157 
   H  29    7.5792     2.2901     2.2901     1.4158     1.4158     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.4515     1.6889     0.0000 
   H  16    1.6888     2.2064     0.7971     0.0000 
   H  17    2.2063     1.6888     1.7320     2.5291     0.0000 
   H  18    1.6888     1.4515     0.9350     1.7320     0.7971     0.0000 
   H  19    2.3121     2.9753     1.7320     0.9350     3.4641     2.6670 
   H  20    2.9753     3.6919     2.5292     1.7321     4.2612     3.4641 
   H  21    1.3414     2.1356     2.0354     1.6620     3.3946     2.7169 
   H  22    1.8217     1.0254     2.4200     3.0828     1.5201     1.7880 
   H  23    2.6726     1.8776     3.0231     3.7599     1.6309     2.2128 
   H  24    2.6420     1.9300     2.5475     3.3355     0.8924     1.6343 
   H  25    2.6630     3.4290     3.3572     2.8258     4.7740     4.0920 
   H  26    4.2428     4.9904     3.8653     3.0690     5.5965     4.7998 
   H  27    4.2619     5.0067     4.9496     4.3562     6.3937     5.7092 
   H  28    5.3920     6.1817     5.3074     4.5177     7.0291     6.2361 
   H  29    5.3995     6.1883     5.7400     5.0188     7.3612     6.6082 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.6620     2.0355     0.0000 
   H  22    3.9245     4.6702     3.1552     0.0000 
   H  23    4.6496     5.4201     4.0130     0.8768     0.0000 
   H  24    4.2641     5.0577     3.9474     1.2399     0.8768     0.0000 
   H  25    2.3980     2.2860     1.3800     4.4174     5.2915     5.3013 
   H  26    2.1355     1.3413     3.1269     5.9861     6.7522     6.3987 
   H  27    3.7574     3.3700     3.0000     5.9661     6.8428     6.9039 
   H  28    3.5955     2.8161     4.1077     7.2051     8.0260     7.7784 
   H  29    4.2079     3.5650     4.0601     7.1968     8.0643     7.9915 

              H  25      H  26      H  27      H  28      H  29
              -------------------------------------------------------
   H  25    0.0000 
   H  26    2.8059     0.0000 
   H  27    1.6200     3.2400     0.0000 
   H  28    3.2400     1.6200     2.8059     0.0000 
   H  29    2.8059     2.8059     1.6200     1.6199     0.0000 



ATOMIC CHARGES
   N   1   -0.3120115187
   C   2   -0.0406802212
   C   3   -0.0038150304
   C   4   -0.0547615637
   C   5    0.0212453846
   C   6   -0.0335785113
   C   7   -0.0652365086
   C   8   -0.0573498160
   C   9   -0.0573498160
   C  10   -0.0614606089
   C  11   -0.0614606089
   C  12   -0.0617406701
   H  13    0.0277399267
   H  14    0.0277399267
   H  15    0.0424067027
   H  16    0.0424067027
   H  17    0.0263040625
   H  18    0.0263040625
   H  19    0.0473424315
   H  20    0.0473424315
   H  21    0.1222471449
   H  22    0.0229780137
   H  23    0.0229780137
   H  24    0.0229780137
   H  25    0.0620698898
   H  26    0.0620698898
   H  27    0.0617669586
   H  28    0.0617669586
   H  29    0.0617583596


BOND ANGLES
   3    1    5   C3   N3   C3    120.001
   3    1   21   C3   N3   HC    119.997
   5    1   21   C3   N3   HC    120.002
   3    2    4   C3   C3   C3    119.998
   3    2   13   C3   C3   HC     79.998
   3    2   14   C3   C3   HC    160.005
   4    2   13   C3   C3   HC    160.004
   4    2   14   C3   C3   HC     79.997
  13    2   14   HC   C3   HC     80.007
   1    3    2   N3   C3   C3    119.998
   1    3   15   N3   C3   HC    160.004
   1    3   16   N3   C3   HC     79.995
   2    3   15   C3   C3   HC     79.998
   2    3   16   C3   C3   HC    160.007
  15    3   16   HC   C3   HC     80.009
   2    4    7   C3   C3   C3    120.001
   2    4   17   C3   C3   HC    159.996
   2    4   18   C3   C3   HC     79.997
   7    4   17   C3   C3   HC     80.004
   7    4   18   C3   C3   HC    160.002
  17    4   18   HC   C3   HC     79.999
   1    5    6   N3   C3  Car    120.001
   1    5   19   N3   C3   HC     79.995
   1    5   20   N3   C3   HC    160.002
   6    5   19  Car   C3   HC    160.004
   6    5   20  Car   C3   HC     79.997
  19    5   20   HC   C3   HC     80.007
   5    6    8   C3  Car  Car    120.001
   5    6    9   C3  Car  Car    120.001
   8    6    9  Car  Car  Car    119.999
   4    7   22   C3   C3   HC     90.001
   4    7   23   C3   C3   HC    179.974
   4    7   24   C3   C3   HC     89.999
  22    7   23   HC   C3   HC     90.000
  22    7   24   HC   C3   HC    179.974
  23    7   24   HC   C3   HC     90.000
   6    8   10  Car  Car  Car    120.001
   6    8   25  Car  Car   HC    120.002
  10    8   25  Car  Car   HC    119.997
   6    9   11  Car  Car  Car    120.001
   6    9   26  Car  Car   HC    119.998
  11    9   26  Car  Car   HC    120.002
   8   10   12  Car  Car  Car    120.001
   8   10   27  Car  Car   HC    119.997
  12   10   27  Car  Car   HC    120.002
   9   11   12  Car  Car  Car    120.001
   9   11   28  Car  Car   HC    120.002
  12   11   28  Car  Car   HC    119.998
  10   12   11  Car  Car  Car    119.999
  10   12   29  Car  Car   HC    120.001
  11   12   29  Car  Car   HC    120.001


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