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1,3-dimethoxypropan-2-amine
1,3-dimethoxypropan-2-amine ID: AN-36636
CAS:78531-29-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O(CC(N)COC)C	1514160
FORMULA: C5H13NO2
MASS: 119.1622
EXACT MASS: 119.0946287
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    2.6458     2.6458     0.0000 
   C   4    1.7321     1.7321     1.0000     0.0000 
   C   5    1.0000     2.0000     1.7321     1.0001     0.0000 
   C   6    2.0000     1.0001     1.7320     1.0000     1.7321     0.0000 
   C   7    1.0000     2.6457     3.4641     2.6458     1.7320     3.0000 
   C   8    2.6457     1.0000     3.4641     2.6458     3.0000     1.7321 
   H   9    2.2901     1.8397     0.8743     0.6200     1.6200     0.8743 
   H  10    1.5968     2.5069     1.4156     1.0813     0.6201     2.0296 
   H  11    1.0813     2.5069     2.1829     1.5968     0.6200     2.3452 
   H  12    2.5068     1.0813     2.1829     1.5967     2.3451     0.6200 
   H  13    2.5069     1.5969     1.4155     1.0812     2.0296     0.6200 
   H  14    3.1408     2.8292     0.6200     1.4157     2.2901     1.8396 
   H  15    2.8292     3.1408     0.6200     1.4158     1.8397     2.2901 
   H  16    1.1766     2.9083     3.1995     2.5121     1.5200     3.0634 
   H  17    1.6199     3.2379     4.0130     3.2380     2.2900     3.6200 
   H  18    1.1766     2.5121     3.8121     2.9083     2.1114     3.0634 
   H  19    2.5121     1.1766     3.8121     2.9083     3.0634     2.1115 
   H  20    3.2380     1.6200     4.0131     3.2380     3.6200     2.2901 
   H  21    2.9083     1.1766     3.1995     2.5121     3.0634     1.5201 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   H   9    3.2380     2.6009     0.0000 
   H  10    2.1829     3.4978     1.6310     0.0000 
   H  11    1.4156     3.4978     2.2128     0.7971     0.0000 
   H  12    3.4977     1.4156     1.3134     2.6463     2.9532     0.0000 
   H  13    3.4977     2.1830     0.5869     2.1562     2.6464     0.7971 
   H  14    4.0130     3.5192     1.0000     2.0285     2.7806     2.1355 
   H  15    3.5191     4.0131     1.4674     1.3414     2.1355     2.7806 
   H  16    0.6200     3.8121     3.1297     1.8217     1.0254     3.6211 
   H  17    0.6200     4.0130     3.8389     2.6726     1.8777     4.1142 
   H  18    0.6200     3.1995     3.4558     2.6421     1.9300     3.4820 
   H  19    3.1995     0.6200     2.9814     3.6212     3.4821     1.9301 
   H  20    4.0130     0.6200     3.1408     4.1144     4.1143     1.8777 
   H  21    3.8121     0.6200     2.3258     3.4820     3.6212     1.0254 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.3413     0.0000 
   H  15    2.0284     1.0739     0.0000 
   H  16    3.4820     3.7869     3.1552     0.0000 
   H  17    4.1143     4.5801     4.0130     0.8768     0.0000 
   H  18    3.6212     4.3170     3.9474     1.2399     0.8768     0.0000 
   H  19    2.6421     3.9475     4.3170     3.6267     3.6980     2.8441 
   H  20    2.6727     4.0130     4.5801     4.3934     4.5379     3.6980 
   H  21    1.8217     3.1552     3.7870     4.0840     4.3934     3.6267 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.2400     0.8768     0.0000 



ATOMIC CHARGES
   O   1   -0.3813676609
   O   2   -0.3813676609
   N   3   -0.3235660548
   C   4    0.0521401338
   C   5    0.0645816140
   C   6    0.0645816140
   C   7    0.0365092712
   C   8    0.0365092712
   H   9    0.0503597416
   H  10    0.0575778651
   H  11    0.0575778651
   H  12    0.0575778651
   H  13    0.0575778651
   H  14    0.1186051493
   H  15    0.1186051493
   H  16    0.0523496620
   H  17    0.0523496620
   H  18    0.0523496620
   H  19    0.0523496620
   H  20    0.0523496620
   H  21    0.0523496620


BOND ANGLES
   5    1    7   C3   O3   C3    119.999
   6    2    8   C3   O3   C3    119.998
   4    3   14   C3   N3   HC    119.998
   4    3   15   C3   N3   HC    120.001
  14    3   15   HC   N3   HC    120.002
   3    4    5   N3   C3   C3    120.001
   3    4    6   N3   C3   C3    120.001
   3    4    9   N3   C3   HC     60.002
   5    4    6   C3   C3   C3    119.998
   5    4    9   C3   C3   HC    179.974
   6    4    9   C3   C3   HC     59.998
   1    5    4   O3   C3   C3    120.001
   1    5   10   O3   C3   HC    160.003
   1    5   11   O3   C3   HC     80.006
   4    5   10   C3   C3   HC     79.996
   4    5   11   C3   C3   HC    159.993
  10    5   11   HC   C3   HC     79.997
   2    6    4   O3   C3   C3    119.998
   2    6   12   O3   C3   HC     79.998
   2    6   13   O3   C3   HC    160.005
   4    6   12   C3   C3   HC    160.004
   4    6   13   C3   C3   HC     79.997
  12    6   13   HC   C3   HC     80.007
   1    7   16   O3   C3   HC     89.999
   1    7   17   O3   C3   HC    179.974
   1    7   18   O3   C3   HC     90.001
  16    7   17   HC   C3   HC     90.000
  16    7   18   HC   C3   HC    179.974
  17    7   18   HC   C3   HC     90.000
   2    8   19   O3   C3   HC     90.000
   2    8   20   O3   C3   HC    179.974
   2    8   21   O3   C3   HC     90.000
  19    8   20   HC   C3   HC     90.000
  19    8   21   HC   C3   HC    179.974
  20    8   21   HC   C3   HC     90.000


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