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N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine
N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine ID: API-28899
CAS:103818-46-8
Supplier:APIchem

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SMILES:O1c2cc(CC(NC)CC)ccc2OC1	ChemMol.com
FORMULA: C12H17NO2
MASS: 207.2689
EXACT MASS: 207.1259288
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.6094     0.0000 
   N   3    5.2800     5.5765     0.0000 
   C   4    4.4209     4.5993     1.0000     0.0000 
   C   5    3.5497     3.9773     1.7321     1.0001     0.0000 
   C   6    4.5993     4.4209     1.7320     1.0000     1.7321     0.0000 
   C   7    2.6956     2.9792     2.6458     1.7321     1.0000     2.0000 
   C   8    1.8228     2.5576     3.4641     2.6458     1.7320     3.0000 
   C   9    5.5765     5.2800     2.0000     1.7320     2.6458     1.0000 
   C  10    2.9792     2.6956     3.0000     2.0000     1.7320     1.7321 
   C  11    0.9941     1.6117     4.3590     3.4642     2.6458     3.6056 
   C  12    1.6117     0.9941     4.5826     3.6056     3.0000     3.4642 
   C  13    2.5576     1.8228     4.0000     3.0000     2.6457     2.6458 
   C  14    6.1500     6.2794     1.0000     1.7320     2.6458     2.0000 
   C  15    0.9940     0.9940     5.9447     5.0190     4.2473     5.0190 
   H  16    4.4217     4.8121     0.8743     0.6200     0.8744     1.6200 
   H  17    3.2164     3.8850     2.1829     1.5968     0.6200     2.3452 
   H  18    3.9994     4.5544     1.4157     1.0813     0.6200     2.0296 
   H  19    4.6030     4.2075     2.3451     1.5967     2.1829     0.6200 
   H  20    3.9839     3.8221     2.0295     1.0812     1.4155     0.6200 
   H  21    5.3390     5.8069     0.6200     1.4158     1.8397     2.2901 
   H  22    1.9872     3.0271     3.5191     2.8292     1.8396     3.3533 
   H  23    5.7285     5.5968     1.4956     1.5200     2.5121     1.1766 
   H  24    6.1860     5.8352     2.3716     2.2900     3.2380     1.6199 
   H  25    5.4907     5.0201     2.5558     2.1114     2.9083     1.1766 
   H  26    3.5979     3.2152     2.7431     1.7733     1.8397     1.2347 
   H  27    3.0271     1.9872     4.3433     3.3533     3.1407     2.8292 
   H  28    6.4566     6.7101     1.1766     2.1114     2.9083     2.5557 
   H  29    6.7075     6.7530     1.6199     2.2900     3.2380     2.3715 
   H  30    5.8928     5.8827     1.1766     1.5200     2.5121     1.4955 
   H  31    1.6055     1.1148     6.4772     5.5310     4.8018     5.4555 
   H  32    1.1148     1.6055     6.3478     5.4555     4.6259     5.5310 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    3.0000     4.0000     0.0000 
   C  10    1.0000     1.7320     2.6458     0.0000 
   C  11    1.7321     1.0001     4.5826     2.0000     0.0000 
   C  12    2.0000     1.7321     4.3590     1.7321     1.0000     0.0000 
   C  13    1.7320     2.0000     3.4641     1.0000     1.7321     1.0001 
   C  14    3.4641     4.3589     1.7320     3.6055     5.1962     5.2915 
   C  15    3.3000     2.5962     5.9447     3.3000     1.6094     1.6094 
   H  16    1.8397     2.6009     2.2901     2.3716     3.5192     3.8243 
   H  17    1.0813     1.4156     3.2657     2.0296     2.4060     2.9562 
   H  18    1.5967     2.1828     2.8114     2.3451     3.1512     3.5889 
   H  19    2.1943     3.1671     1.0813     1.6278     3.6167     3.3039 
   H  20    1.4332     2.4267     1.5968     1.1267     2.9899     2.8556 
   H  21    2.8292     3.5191     2.6200     3.3533     4.4727     4.8213 
   H  22    1.4158     0.6200     4.3433     2.2901     1.4158     2.2901 
   H  23    3.0634     4.0478     0.6200     2.9083     4.7391     4.6403 
   H  24    3.6200     4.6200     0.6200     3.2380     5.1928     4.9340 
   H  25    3.0634     4.0477     0.6200     2.5121     4.5068     4.1518 
   H  26    1.4158     2.2900     2.0699     0.6200     2.6200     2.2901 
   H  27    2.2901     2.6200     3.5191     1.4158     2.2901     1.4158 
   H  28    3.8121     4.6402     2.3520     4.0750     5.5323     5.7167 
   H  29    4.0130     4.9339     1.8396     4.0601     5.7415     5.7745 
   H  30    3.1995     4.1517     1.1121     3.1879     4.9156     4.9081 
   H  31    3.8334     3.1878     6.3478     3.7237     2.1907     1.9924 
   H  32    3.7237     2.9160     6.4772     3.8334     1.9924     2.1907 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.5826     0.0000 
   C  15    2.5962     6.7446     0.0000 
   H  16    3.3533     1.8396     5.1181     0.0000 
   H  17    2.8114     3.1512     4.0105     1.3135     0.0000 
   H  18    3.2657     2.4060     4.7607     0.5871     0.7970     0.0000 
   H  19    2.3874     2.5068     4.9029     2.2128     2.7657     2.5703 
   H  20    2.0783     2.5068     4.4009     1.6309     1.9785     1.8728 
   H  21    4.3433     1.4158     6.0798     1.0000     2.1355     1.3415 
   H  22    2.6200     4.4726     2.8922     2.6458     1.3414     2.1354 
   H  23    3.8121     1.1121     6.1874     1.9721     3.1165     2.5412 
   H  24    4.0130     1.8397     6.5297     2.8059     3.8564     3.3548 
   H  25    3.1995     2.3520     5.7589     2.7145     3.5194     3.1811 
   H  26    1.4157     3.2070     3.8842     2.2701     2.2861     2.3980 
   H  27    0.6200     4.8212     2.8922     3.7759     3.3701     3.7574 
   H  28    5.0675     0.6200     7.1120     2.0437     3.3355     2.5476 
   H  29    5.0104     0.6200     7.2654     2.4521     3.7599     3.0232 
   H  30    4.1339     0.6200     6.4161     1.8332     3.0828     2.4200 
   H  31    2.9160     7.2448     0.6199     5.6666     4.5966     5.3332 
   H  32    3.1878     7.1873     0.6199     5.5002     4.3223     5.0987 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    2.9097     2.4959     0.0000 
   H  22    3.6051     2.8283     3.4641     0.0000 
   H  23    1.5201     1.7880     2.1060     4.3108     0.0000 
   H  24    1.6309     2.2128     2.9788     4.9591     0.8768     0.0000 
   H  25    0.8924     1.6343     3.1721     4.4626     1.2399     0.8768 
   H  26    1.0202     0.7185     3.1864     2.8059     2.3964     2.6458 
   H  27    2.4458     2.3361     4.7432     3.2400     3.9474     4.0130 
   H  28    3.0941     3.0131     1.3126     4.6766     1.7320     2.4324 
   H  29    2.7883     2.9378     2.0033     5.0727     1.2732     1.7320 
   H  30    1.9400     2.0634     1.7477     4.3482     0.4921     1.2732 
   H  31    5.2851     4.8443     6.6402     3.5072     6.6310     6.9159 
   H  32    5.4523     4.9110     6.4347     3.1006     6.6887     7.0713 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.8961     0.0000 
   H  27    3.1552     1.6199     0.0000 
   H  28    2.9720     3.7270     5.3469     0.0000 
   H  29    2.4323     3.6055     5.1927     0.8768     0.0000 
   H  30    1.7320     2.7290     4.3206     1.2399     0.8768     0.0000 
   H  31    6.1147     4.2779     3.1006     7.6360     7.7473     6.8872 
   H  32    6.3197     4.4322     3.5072     7.5226     7.7270     6.8916 

              H  31      H  32
              ----------------------
   H  31    0.0000 
   H  32    0.8294     0.0000 



ATOMIC CHARGES
   O   1   -0.4525918160
   O   2   -0.4526005006
   N   3   -0.3159455750
   C   4    0.0110623894
   C   5   -0.0121151498
   C   6   -0.0401003701
   C   7   -0.0422073856
   C   8   -0.0129122360
   C   9   -0.0638568792
   C  10   -0.0548348145
   C  11    0.1664868939
   C  12    0.1662457084
   C  13   -0.0158824472
   C  14   -0.0155329208
   C  15    0.2332283892
   H  16    0.0463244737
   H  17    0.0328263987
   H  18    0.0328263987
   H  19    0.0277670362
   H  20    0.0277670362
   H  21    0.1219027977
   H  22    0.0657977483
   H  23    0.0230256404
   H  24    0.0230256404
   H  25    0.0230256404
   H  26    0.0621450849
   H  27    0.0655318743
   H  28    0.0388161456
   H  29    0.0388161456
   H  30    0.0388161456
   H  31    0.1165712536
   H  32    0.1165712536


BOND ANGLES
  11    1   15  Car   O3   C3    108.101
  12    2   15  Car   O3   C3    108.101
   4    3   14   C3   N3   C3    119.999
   4    3   21   C3   N3   HC    120.001
  14    3   21   C3   N3   HC    120.001
   3    4    5   N3   C3   C3    120.001
   3    4    6   N3   C3   C3    120.001
   3    4   16   N3   C3   HC     59.999
   5    4    6   C3   C3   C3    119.998
   5    4   16   C3   C3   HC     60.002
   6    4   16   C3   C3   HC    179.974
   4    5    7   C3   C3  Car    120.001
   4    5   17   C3   C3   HC    159.993
   4    5   18   C3   C3   HC     80.003
   7    5   17  Car   C3   HC     80.006
   7    5   18  Car   C3   HC    159.996
  17    5   18   HC   C3   HC     79.990
   4    6    9   C3   C3   C3    120.001
   4    6   19   C3   C3   HC    159.996
   4    6   20   C3   C3   HC     79.997
   9    6   19   C3   C3   HC     80.004
   9    6   20   C3   C3   HC    160.002
  19    6   20   HC   C3   HC     79.999
   5    7    8   C3  Car  Car    119.999
   5    7   10   C3  Car  Car    120.001
   8    7   10  Car  Car  Car    120.001
   7    8   11  Car  Car  Car    120.001
   7    8   22  Car  Car   HC    120.001
  11    8   22  Car  Car   HC    119.998
   6    9   23   C3   C3   HC     90.001
   6    9   24   C3   C3   HC    179.974
   6    9   25   C3   C3   HC     89.999
  23    9   24   HC   C3   HC     90.000
  23    9   25   HC   C3   HC    179.974
  24    9   25   HC   C3   HC     90.000
   7   10   13  Car  Car  Car    120.001
   7   10   26  Car  Car   HC    120.002
  13   10   26  Car  Car   HC    119.998
   1   11    8   O3  Car  Car    132.152
   1   11   12   O3  Car  Car    107.850
   8   11   12  Car  Car  Car    119.998
   2   12   11   O3  Car  Car    107.850
   2   12   13   O3  Car  Car    132.152
  11   12   13  Car  Car  Car    119.998
  10   13   12  Car  Car  Car    120.001
  10   13   27  Car  Car   HC    120.001
  12   13   27  Car  Car   HC    119.998
   3   14   28   N3   C3   HC     90.001
   3   14   29   N3   C3   HC    179.974
   3   14   30   N3   C3   HC     89.999
  28   14   29   HC   C3   HC     90.000
  28   14   30   HC   C3   HC    179.974
  29   14   30   HC   C3   HC     90.000
   1   15    2   O3   C3   O3    108.098
   1   15   31   O3   C3   HC    167.937
   1   15   32   O3   C3   HC     83.965
   2   15   31   O3   C3   HC     83.965
   2   15   32   O3   C3   HC    167.937
  31   15   32   HC   C3   HC     83.972


TORSION ANGLES
  15    1   11    8    179.974
  15    1   11   12      0.026
  11    1   15    2      0.026
  11    1   15   31    179.974
  11    1   15   32    179.974
  15    2   12   11      0.026
  15    2   12   13    179.974
  12    2   15    1      0.026
  12    2   15   31    179.974
  12    2   15   32    179.974
  14    3    4    5    179.974
  14    3    4    6      0.026
  14    3    4   16    179.974
  21    3    4    5      0.026
  21    3    4    6    179.974
  21    3    4   16      0.026
   4    3   14   28    179.974
   4    3   14   29      0.026
   4    3   14   30      0.026
  21    3   14   28      0.026
  21    3   14   29    179.974
  21    3   14   30    179.974
   3    4    5    7    179.974
   3    4    5   17      0.026
   3    4    5   18      0.026
   6    4    5    7      0.026
   6    4    5   17    179.974
   6    4    5   18    179.974
  16    4    5    7    179.974
  16    4    5   17      0.026
  16    4    5   18      0.026
   3    4    6    9      0.026
   3    4    6   19    179.974
   3    4    6   20    179.974
   5    4    6    9    179.974
   5    4    6   19      0.026
   5    4    6   20      0.026
  16    4    6    9    180.000
  16    4    6   19    180.000
  16    4    6   20    180.000
   4    5    7    8    179.974
   4    5    7   10      0.026
  17    5    7    8      0.026
  17    5    7   10    179.974
  18    5    7    8      0.026
  18    5    7   10    179.974
   4    6    9   23      0.026
   4    6    9   24    179.974
   4    6    9   25    179.974
  19    6    9   23    179.974
  19    6    9   24      0.026
  19    6    9   25      0.026
  20    6    9   23    179.974
  20    6    9   24      0.026
  20    6    9   25      0.026
   5    7    8   11    179.974
   5    7    8   22      0.026
  10    7    8   11      0.026
  10    7    8   22    179.974
   5    7   10   13    179.974
   5    7   10   26      0.026
   8    7   10   13      0.026
   8    7   10   26    179.974
   7    8   11    1    179.974
   7    8   11   12      0.026
  22    8   11    1      0.026
  22    8   11   12    179.974
   7   10   13   12      0.026
   7   10   13   27    179.974
  26   10   13   12    179.974
  26   10   13   27      0.026
   1   11   12    2      0.026
   1   11   12   13    179.974
   8   11   12    2    179.974
   8   11   12   13      0.026
   2   12   13   10    179.974
   2   12   13   27      0.026
  11   12   13   10      0.026
  11   12   13   27    179.974


CHIRAL ATOMS
  11   12   13   27    179.974