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Ethyl 3-(methylamino)-2-butenoate
Ethyl 3-(methylamino)-2-butenoate ID: API-42670
CAS:870-85-9
Supplier:APIchem

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SMILES:O(CC)C(=O)C=C(NC)C	ChemMol.com
FORMULA: C7H13NO2
MASS: 143.1836
EXACT MASS: 143.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    3.4641     3.0000     0.0000 
   C   4    2.6458     2.0000     1.0000     0.0000 
   C   5    1.7320     1.7320     1.7321     1.0001     0.0000 
   C   6    1.0001     2.0000     4.3590     3.4642     2.6458     0.0000 
   C   7    3.0000     1.7321     1.7320     1.0000     1.7321     3.6056 
   C   8    1.0000     1.0000     2.6458     1.7321     1.0000     1.7321 
   C   9    1.7321     3.0000     5.1962     4.3590     3.4641     1.0000 
   C  10    4.3589     3.6055     1.0000     1.7320     2.6458     5.1962 
   H  11    1.8396     2.2901     1.8397     1.4158     0.6200     2.8292 
   H  12    1.0812     1.4332     4.0507     3.1022     2.4059     0.6200 
   H  13    1.5968     2.1944     4.8282     3.8918     3.1512     0.6199 
   H  14    3.5191     3.3533     0.6200     1.4158     1.8397     4.4727 
   H  15    3.5505     2.3521     1.5200     1.1766     2.1115     4.2048 
   H  16    3.3533     1.8397     2.2901     1.6200     2.2901     3.8243 
   H  17    2.4825     1.1121     2.1114     1.1766     1.5201     3.0149 
   H  18    2.1115     3.0634     5.5323     4.6403     3.8121     1.1766 
   H  19    2.2901     3.6200     5.7415     4.9340     4.0130     1.6199 
   H  20    1.5201     3.0634     4.9156     4.1518     3.1995     1.1766 
   H  21    4.6402     4.0750     1.1766     2.1114     2.9083     5.5323 
   H  22    4.9339     4.0601     1.6199     2.2900     3.2380     5.7415 
   H  23    4.1517     3.1879     1.1766     1.5200     2.5121     4.9156 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    4.5826     2.6458     0.0000 
   C  10    2.0000     3.4641     6.0828     0.0000 
   H  11    2.2901     1.4158     3.5191     2.8292     0.0000 
   H  12    3.1102     1.4155     1.5968     4.8210     2.7169     0.0000 
   H  13    3.8982     2.1829     1.0812     5.6148     3.3946     0.7971 
   H  14    2.2901     2.8292     5.2331     1.4158     1.7321     4.2428 
   H  15    0.6200     2.5559     5.1725     1.4955     2.5890     3.7228 
   H  16    0.6200     2.3716     4.8213     2.3715     2.8736     3.2725 
   H  17    0.6200     1.4956     4.0019     2.5558     2.1342     2.5013 
   H  18    4.7391     2.9083     0.6200     6.3723     3.9474     1.6344 
   H  19    5.1928     3.2380     0.6200     6.6486     4.0130     2.2128 
   H  20    4.5068     2.5121     0.6200     5.8449     3.1552     1.7880 
   H  21    2.5557     3.8121     6.3723     0.6200     2.9660     5.2069 
   H  22    2.3715     4.0130     6.6486     0.6200     3.4457     5.3370 
   H  23    1.4955     3.1995     5.8449     0.6200     2.8250     4.4880 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    4.9904     0.0000 
   H  15    4.5134     2.1342     0.0000 
   H  16    4.0289     2.8736     0.8768     0.0000 
   H  17    3.2849     2.5889     1.2400     0.8768     0.0000 
   H  18    0.8924     5.6264     5.3476     4.9028     4.1340     0.0000 
   H  19    1.6309     5.7415     5.7779     5.4400     4.6167     0.8768 
   H  20    1.5200     4.8869     5.0676     4.8188     3.9636     1.2399 
   H  21    5.9908     1.3126     2.0938     2.9702     3.0738     6.7068 
   H  22    6.1338     2.0033     1.7874     2.6199     2.9702     6.9145 
   H  23    5.2851     1.7477     0.9261     1.7875     2.0939     6.0828 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    6.9145     6.0828     0.0000 
   H  22    7.2234     6.4317     0.8768     0.0000 
   H  23    6.4317     5.6652     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.4618039925
   O   2   -0.2455698909
   N   3   -0.3501772553
   C   4    0.0073049351
   C   5    0.0388914668
   C   6    0.0899674787
   C   7   -0.0265996861
   C   8    0.3333732026
   C   9   -0.0305778490
   C  10   -0.0026985362
   H  11    0.0704040157
   H  12    0.0694560318
   H  13    0.0694560318
   H  14    0.1454490156
   H  15    0.0289782245
   H  16    0.0289782245
   H  17    0.0289782245
   H  18    0.0262270894
   H  19    0.0262270894
   H  20    0.0262270894
   H  21    0.0425030300
   H  22    0.0425030300
   H  23    0.0425030300


BOND ANGLES
   6    1    8   C3   O3   C2    120.001
   4    3   10   C2  Npl   C3    119.999
   4    3   14   C2  Npl   HC    120.001
  10    3   14   C3  Npl   HC    120.001
   3    4    5  Npl   C2   C2    120.001
   3    4    7  Npl   C2   C3    120.001
   5    4    7   C2   C2   C3    119.998
   4    5    8   C2   C2   C2    120.001
   4    5   11   C2   C2   HC    119.998
   8    5   11   C2   C2   HC    120.001
   1    6    9   O3   C3   C3    120.001
   1    6   12   O3   C3   HC     79.990
   1    6   13   O3   C3   HC    159.999
   9    6   12   C3   C3   HC    160.009
   9    6   13   C3   C3   HC     80.000
  12    6   13   HC   C3   HC     80.009
   4    7   15   C2   C3   HC     90.000
   4    7   16   C2   C3   HC    179.974
   4    7   17   C2   C3   HC     90.000
  15    7   16   HC   C3   HC     90.000
  15    7   17   HC   C3   HC    179.974
  16    7   17   HC   C3   HC     90.000
   1    8    2   O3   C2   O2    120.001
   1    8    5   O3   C2   C2    119.999
   2    8    5   O2   C2   C2    120.001
   6    9   18   C3   C3   HC     90.001
   6    9   19   C3   C3   HC    179.974
   6    9   20   C3   C3   HC     89.999
  18    9   19   HC   C3   HC     90.000
  18    9   20   HC   C3   HC    179.974
  19    9   20   HC   C3   HC     90.000
   3   10   21  Npl   C3   HC     90.001
   3   10   22  Npl   C3   HC    179.974
   3   10   23  Npl   C3   HC     89.999
  21   10   22   HC   C3   HC     90.000
  21   10   23   HC   C3   HC    179.974
  22   10   23   HC   C3   HC     90.000


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