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4-(aminomethyl)tetrahydropyran-4-ol
4-(aminomethyl)tetrahydropyran-4-ol ID: AN-27386
CAS:783303-73-1
Supplier:AN PharmaTech Co Ltd

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SMILES:O1CCC(O)(CC1)CN	43608754
FORMULA: C6H13NO2
MASS: 131.1729
EXACT MASS: 131.0946287
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.9093     0.0000 
   N   3    3.2348     2.0000     0.0000 
   C   4    2.0000     1.0000     1.7320     0.0000 
   C   5    1.7320     1.9318     1.5060     1.0000     0.0000 
   C   6    1.7320     1.4142     2.7320     1.0000     1.7320     0.0000 
   C   7    2.9093     1.0000     1.0000     1.0000     1.4142     1.9318 
   C   8    1.0000     2.7320     2.4495     1.7320     1.0000     2.0000 
   C   9    1.0000     2.3941     3.3460     1.7320     2.0000     1.0000 
   H  10    2.0296     2.4655     1.4738     1.5967     0.6200     2.3451 
   H  11    2.3451     1.7618     0.8898     1.0813     0.6200     2.0295 
   H  12    2.3451     0.9736     2.6945     1.0813     2.0295     0.6200 
   H  13    2.0296     1.7678     3.3214     1.5967     2.3451     0.6200 
   H  14    3.5293     1.2648     1.0812     1.5968     1.9934     2.4655 
   H  15    3.0792     0.4682     1.5967     1.0813     1.8413     1.7618 
   H  16    1.0813     3.3443     2.9786     2.3451     1.5967     2.5068 
   H  17    1.5968     3.0011     2.2584     2.0295     1.0812     2.5068 
   H  18    1.5968     2.4604     3.7363     2.0295     2.5068     1.0812 
   H  19    1.0813     3.0047     3.9167     2.3451     2.5068     1.5967 
   H  20    3.0771     0.6200     2.6200     1.4158     2.4104     1.3894 
   H  21    3.8544     2.3716     0.6201     2.2901     2.1243     3.2837 
   H  22    2.9497     2.3716     0.6200     1.8397     1.2564     2.8015 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.3941     0.0000 
   C   9    2.7320     1.7320     0.0000 
   H  10    1.7678     1.0813     2.5068     0.0000 
   H  11    0.9736     1.5967     2.5068     0.7970     0.0000 
   H  12    1.7618     2.5068     1.5967     2.6463     2.1562     0.0000 
   H  13    2.4655     2.5068     1.0813     2.9532     2.6463     0.7970 
   H  14    0.6200     2.9878     3.3214     2.2581     1.4712     2.1875 
   H  15    0.6200     2.7471     2.6945     2.2962     1.5291     1.4078 
   H  16    3.0047     0.6200     2.0295     1.5279     2.1652     3.0557 
   H  17    2.4604     0.6200     2.3451     0.7847     1.5278     2.9499 
   H  18    3.0011     2.3451     0.6200     3.0557     2.9499     1.5278 
   H  19    3.3443     2.0295     0.6200     2.9499     3.0557     2.1652 
   H  20    1.6200     3.0890     2.3796     2.9856     2.3335     0.7845 
   H  21    1.4158     3.0526     3.9482     2.0381     1.5097     3.1756 
   H  22    1.4158     2.0583     3.2414     0.9943     0.7723     2.8986 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.9476     0.0000 
   H  15    2.1874     0.7971     0.0000 
   H  16    2.9499     3.5902     3.3671     0.0000 
   H  17    3.0557     2.9976     2.9213     0.7971     0.0000 
   H  18    0.7847     3.5461     2.8366     2.6463     2.9532     0.0000 
   H  19    1.5279     3.9383     3.3138     2.1562     2.6463     0.7971 
   H  20    1.5161     1.8324     1.0589     3.6778     3.4413     2.2863 
   H  21    3.8528     1.2046     1.9203     3.5616     2.8151     4.3146 
   H  22    3.4175     1.6620     2.0354     2.5203     1.7534     3.7101 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    2.9489     0.0000 
   H  21    4.5266     2.9788     0.0000 
   H  22    3.7626     2.9788     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.3795661128
   O   2   -0.3871692660
   N   3   -0.3274380724
   C   4    0.0824391234
   C   5    0.0007787763
   C   6    0.0007787763
   C   7    0.0223087787
   C   8    0.0503069332
   C   9    0.0503069332
   H  10    0.0315500622
   H  11    0.0315500622
   H  12    0.0315500622
   H  13    0.0315500622
   H  14    0.0449987455
   H  15    0.0449987455
   H  16    0.0560568738
   H  17    0.0560568738
   H  18    0.0560568738
   H  19    0.0560568738
   H  20    0.2102168002
   H  21    0.1183060474
   H  22    0.1183060474


BOND ANGLES
   8    1    9   C3   O3   C3    119.999
   4    2   20   C3   O3   HO    120.001
   7    3   21   C3   N3   HC    119.997
   7    3   22   C3   N3   HC    120.002
  21    3   22   HC   N3   HC    120.001
   2    4    5   O3   C3   C3    150.001
   2    4    6   O3   C3   C3     90.000
   2    4    7   O3   C3   C3     60.001
   5    4    6   C3   C3   C3    119.999
   5    4    7   C3   C3   C3     90.000
   6    4    7   C3   C3   C3    150.001
   4    5    8   C3   C3   C3    120.001
   4    5   10   C3   C3   HC    159.993
   4    5   11   C3   C3   HC     80.004
   8    5   10   C3   C3   HC     80.006
   8    5   11   C3   C3   HC    159.996
  10    5   11   HC   C3   HC     79.990
   4    6    9   C3   C3   C3    120.001
   4    6   12   C3   C3   HC     80.004
   4    6   13   C3   C3   HC    159.993
   9    6   12   C3   C3   HC    159.996
   9    6   13   C3   C3   HC     80.006
  12    6   13   HC   C3   HC     79.990
   3    7    4   N3   C3   C3    120.001
   3    7   14   N3   C3   HC     79.997
   3    7   15   N3   C3   HC    159.996
   4    7   14   C3   C3   HC    160.002
   4    7   15   C3   C3   HC     80.004
  14    7   15   HC   C3   HC     79.999
   1    8    5   O3   C3   C3    120.001
   1    8   16   O3   C3   HC     80.004
   1    8   17   O3   C3   HC    160.002
   5    8   16   C3   C3   HC    159.996
   5    8   17   C3   C3   HC     79.997
  16    8   17   HC   C3   HC     79.999
   1    9    6   O3   C3   C3    120.001
   1    9   18   O3   C3   HC    160.002
   1    9   19   O3   C3   HC     80.004
   6    9   18   C3   C3   HC     79.997
   6    9   19   C3   C3   HC    159.996
  18    9   19   HC   C3   HC     79.999


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