Sign In Join Free

Products Information

3-Hydroxy-N-methyl-3-phenyl-propylamine
3-Hydroxy-N-methyl-3-phenyl-propylamine ID: API-20245
CAS:42142-52-9
Supplier:APIchem

Get a quote


SMILES:OC(CCNC)c1ccccc1	ChemMol.com
FORMULA: C10H15NO
MASS: 165.2322
EXACT MASS: 165.1153641
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    3.0000     0.0000 
   C   3    1.0000     2.6458     0.0000 
   C   4    1.7320     1.7321     1.0000     0.0000 
   C   5    2.0000     1.0001     1.7320     1.0000     0.0000 
   C   6    1.7320     3.4641     1.0000     1.7320     2.6457     0.0000 
   C   7    2.0000     4.3589     1.7320     2.6457     3.4641     1.0000 
   C   8    2.6457     3.6056     1.7320     2.0000     3.0000     1.0000 
   C   9    3.0000     5.1962     2.6457     3.4641     4.3589     1.7320 
   C  10    3.4641     4.5826     2.6457     3.0000     4.0000     1.7320 
   C  11    3.6056     1.0000     3.4641     2.6458     1.7321     4.3589 
   C  12    3.6055     5.2915     3.0000     3.6055     4.5826     2.0000 
   H  13    0.8743     2.2146     0.6200     0.8743     1.2346     1.6200 
   H  14    2.0295     2.1829     1.0813     0.6200     1.5967     1.4156 
   H  15    2.3451     1.4155     1.5968     0.6200     1.0812     2.1829 
   H  16    2.1943     1.0813     2.1829     1.5967     0.6200     3.1512 
   H  17    1.4332     1.5968     1.4155     1.0812     0.6199     2.4059 
   H  18    3.3533     0.6200     2.8292     1.8397     1.4158     3.5192 
   H  19    1.7732     4.4726     1.8396     2.8291     3.5191     1.4157 
   H  20    2.8292     3.2069     1.8397     1.7733     2.7431     1.4158 
   H  21    0.6200     2.7431     1.4158     1.8396     1.7732     2.2901 
   H  22    3.3533     5.7415     3.1407     4.0130     4.8707     2.2900 
   H  23    4.0130     4.8212     3.1408     3.3533     4.3433     2.2901 
   H  24    4.0751     1.1766     3.8121     2.9083     2.1115     4.6403 
   H  25    4.0601     1.6200     4.0131     3.2380     2.2901     4.9340 
   H  26    3.1879     1.1766     3.1995     2.5121     1.5201     4.1517 
   H  27    4.2100     5.8809     3.6200     4.2100     5.1927     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    5.1962     4.5826     6.0828     5.5678     0.0000 
   C  12    1.7320     1.7320     1.0000     1.0000     6.2450     0.0000 
   H  13    2.2901     2.2901     3.2380     3.2380     2.9436     3.6200 
   H  14    2.4059     1.4332     3.1022     2.4267     3.1512     3.1102 
   H  15    3.1512     2.1944     3.8917     3.1671     2.4059     3.8982 
   H  16    3.8917     3.5889     4.8281     4.5875     1.4156     5.1245 
   H  17    3.1021     2.9560     4.0506     3.9399     2.1829     4.3997 
   H  18    4.4726     3.4849     5.2330     4.4187     1.4158     5.2100 
   H  19    0.6200     2.2900     1.4158     2.6199     5.2330     2.2900 
   H  20    2.2901     0.6201     2.6200     1.4158     4.2029     2.2901 
   H  21    2.6200     3.1407     3.6200     4.0130     3.2069     4.2100 
   H  22    1.4158     2.6199     0.6200     2.2900     6.6018     1.4157 
   H  23    2.6200     1.4158     2.2901     0.6201     5.8193     1.4158 
   H  24    5.5323     4.7390     6.3723     5.6972     0.6200     6.4446 
   H  25    5.7415     5.1927     6.6486     6.1810     0.6200     6.8428 
   H  26    4.9156     4.5067     5.8449     5.5055     0.6200     6.1022 
   H  27    2.2901     2.2901     1.4158     1.4158     6.8428     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    1.2868     0.0000 
   H  15    1.4767     0.7971     0.0000 
   H  16    1.6022     2.2063     1.6888     0.0000 
   H  17    0.8135     1.6888     1.4514     0.7971     0.0000 
   H  18    2.5086     2.1355     1.3414     1.6620     2.0354     0.0000 
   H  19    2.2900     2.7169     3.3946     3.8653     3.0690     4.6666 
   H  20    2.2901     1.1541     1.7992     3.3572     2.8258     3.0074 
   H  21    1.0000     2.2860     2.3980     1.7992     1.1541     3.1864 
   H  22    3.7058     3.6870     4.4690     5.3074     4.5177     5.8080 
   H  23    3.7058     2.7467     3.4185     4.9496     4.3562     4.5826 
   H  24    3.3462     3.3355     2.5475     1.9301     2.6421     1.3126 
   H  25    3.4641     3.7599     3.0231     1.8777     2.6726     2.0033 
   H  26    2.6270     3.0828     2.4199     1.0254     1.8217     1.7477 
   H  27    4.2400     3.6980     4.4781     5.7400     5.0188     5.7745 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    2.3716     3.2380     0.0000 
   H  22    1.6200     3.2400     3.9665     0.0000 
   H  23    3.2400     1.6200     4.5380     2.8059     0.0000 
   H  24    5.6264     4.2961     3.7270     6.9178     5.8870     0.0000 
   H  25    5.7415     4.8212     3.6056     7.1535     6.4384     0.8768 
   H  26    4.8869     4.2001     2.7290     6.3310     5.8173     1.2400 
   H  27    2.8059     2.8059     4.8185     1.6199     1.6200     7.0254 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    7.4443     6.7128     0.0000 



ATOMIC CHARGES
   O   1   -0.3871390188
   N   2   -0.3188780119
   C   3    0.0813255298
   C   4   -0.0101221782
   C   5   -0.0017338828
   C   6   -0.0191109746
   C   7   -0.0561254439
   C   8   -0.0561254439
   C   9   -0.0614205978
   C  10   -0.0614205978
   C  11   -0.0157873521
   C  12   -0.0617396604
   H  13    0.0643789272
   H  14    0.0305681259
   H  15    0.0305681259
   H  16    0.0424795988
   H  17    0.0424795988
   H  18    0.1216343993
   H  19    0.0621102538
   H  20    0.0621102538
   H  21    0.2102314472
   H  22    0.0617674579
   H  23    0.0617674579
   H  24    0.0388078741
   H  25    0.0388078741
   H  26    0.0388078741
   H  27    0.0617583635


BOND ANGLES
   3    1   21   C3   O3   HO    120.001
   5    2   11   C3   N3   C3    119.998
   5    2   18   C3   N3   HC    120.000
  11    2   18   C3   N3   HC    120.002
   1    3    4   O3   C3   C3    119.999
   1    3    6   O3   C3  Car    120.001
   1    3   13   O3   C3   HC     59.999
   4    3    6   C3   C3  Car    120.001
   4    3   13   C3   C3   HC     59.999
   6    3   13  Car   C3   HC    179.974
   3    4    5   C3   C3   C3    120.001
   3    4   14   C3   C3   HC     80.004
   3    4   15   C3   C3   HC    160.002
   5    4   14   C3   C3   HC    159.996
   5    4   15   C3   C3   HC     79.997
  14    4   15   HC   C3   HC     79.999
   2    5    4   N3   C3   C3    119.998
   2    5   16   N3   C3   HC     79.998
   2    5   17   N3   C3   HC    160.007
   4    5   16   C3   C3   HC    160.004
   4    5   17   C3   C3   HC     79.995
  16    5   17   HC   C3   HC     80.009
   3    6    7   C3  Car  Car    120.001
   3    6    8   C3  Car  Car    120.001
   7    6    8  Car  Car  Car    119.999
   6    7    9  Car  Car  Car    120.001
   6    7   19  Car  Car   HC    119.998
   9    7   19  Car  Car   HC    120.002
   6    8   10  Car  Car  Car    120.001
   6    8   20  Car  Car   HC    120.002
  10    8   20  Car  Car   HC    119.997
   7    9   12  Car  Car  Car    120.001
   7    9   22  Car  Car   HC    120.002
  12    9   22  Car  Car   HC    119.998
   8   10   12  Car  Car  Car    120.001
   8   10   23  Car  Car   HC    119.997
  12   10   23  Car  Car   HC    120.002
   2   11   24   N3   C3   HC     90.000
   2   11   25   N3   C3   HC    179.974
   2   11   26   N3   C3   HC     90.000
  24   11   25   HC   C3   HC     90.000
  24   11   26   HC   C3   HC    179.974
  25   11   26   HC   C3   HC     90.000
   9   12   10  Car  Car  Car    119.999
   9   12   27  Car  Car   HC    120.001
  10   12   27  Car  Car   HC    120.001


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


CHIRAL ATOMS
  23   10   12   27      0.026