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N-[4-(hydroxymethyl)phenyl]acetamide
N-[4-(hydroxymethyl)phenyl]acetamide ID: AN-25648
CAS:16375-88-5
Supplier:AN PharmaTech Co Ltd

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SMILES:OCc1ccc(NC(=O)C)cc1	152141
FORMULA: C9H11NO2
MASS: 165.1891
EXACT MASS: 165.0789786
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    5.1962     0.0000 
   N   3    4.5826     1.7321     0.0000 
   C   4    1.7320     3.4641     3.0000     0.0000 
   C   5    3.6055     2.0000     1.0000     2.0000     0.0000 
   C   6    2.6457     2.6458     2.6457     1.0000     1.7320     0.0000 
   C   7    2.0000     3.6056     2.6457     1.0000     1.7320     1.7320 
   C   8    3.4641     1.7321     1.7320     1.7320     1.0000     1.0000 
   C   9    3.0000     3.0000     1.7320     1.7320     1.0000     2.0000 
   C  10    1.0000     4.3589     4.0000     1.0000     3.0000     1.7320 
   C  11    5.2915     1.0001     1.0000     3.6055     1.7320     3.0000 
   C  12    6.2450     1.7321     1.7320     4.5826     2.6457     4.0000 
   H  13    2.8292     2.8292     3.1408     1.4158     2.2901     0.6201 
   H  14    1.7732     4.2100     3.1407     1.4157     2.2900     2.2900 
   H  15    4.0130     1.2347     1.8397     2.2901     1.4158     1.4158 
   H  16    3.3533     3.3533     1.8396     2.2900     1.4157     2.6199 
   H  17    1.0813     4.8281     4.5875     1.5967     3.5889     2.1828 
   H  18    1.5968     4.0506     3.9399     1.0812     2.9561     1.4155 
   H  19    4.8212     2.2901     0.6200     3.3533     1.4158     3.1407 
   H  20    6.4445     1.5201     2.1114     4.7390     2.9083     4.0478 
   H  21    6.8428     2.2901     2.2901     5.1927     3.2380     4.6200 
   H  22    6.1022     2.1115     1.5200     4.5067     2.5121     4.0478 
   H  23    0.6200     5.7415     5.1927     2.2901     4.2100     3.1407 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     2.6457     2.6457     0.0000 
   C  11    3.4641     2.0000     2.6457     4.5826     0.0000 
   C  12    4.3589     3.0000     3.4641     5.5678     1.0000     0.0000 
   H  13    2.2901     1.4158     2.6200     1.8397     3.3533     4.3433 
   H  14    0.6200     2.6199     1.4158     1.8396     4.0130     4.8707 
   H  15    2.6200     0.6201     2.2901     3.1408     1.7733     2.7431 
   H  16    1.4158     2.2900     0.6200     3.1407     2.8291     3.5191 
   H  17    2.3451     3.1512     3.2657     0.6200     5.1245     6.1176 
   H  18    2.0295     2.4059     2.8113     0.6200     4.3997     5.3983 
   H  19    2.8292     2.2900     1.8397     4.3433     1.4157     1.8396 
   H  20    4.6402     3.0634     3.8121     5.6972     1.1766     0.6200 
   H  21    4.9340     3.6200     4.0130     6.1810     1.6200     0.6200 
   H  22    4.1517     3.0634     3.1995     5.5055     1.1766     0.6200 
   H  23    2.6200     4.0130     3.6200     1.4158     5.8808     6.8428 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6200     3.2400     0.0000 
   H  16    3.2400     1.6200     2.8059     0.0000 
   H  17    2.1355     2.3980     3.5955     3.7574     0.0000 
   H  18    1.3414     2.2859     2.8161     3.3700     0.7971     0.0000 
   H  19    3.6739     3.2380     2.4522     1.7320     4.9496     4.3562 
   H  20    4.3108     5.1886     2.6913     3.9474     6.2146     5.4629 
   H  21    4.9592     5.4270     3.3533     4.0130     6.7344     6.0177 
   H  22    4.4626     4.6146     2.9283     3.1551     6.0827     5.4046 
   H  23    3.2380     2.3716     4.5380     3.9665     1.2046     1.9203 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    2.3470     0.0000 
   H  21    2.2900     0.8768     0.0000 
   H  22    1.4244     1.2400     0.8768     0.0000 
   H  23    5.4400     7.0254     7.4443     6.7127     0.0000 



ATOMIC CHARGES
   O   1   -0.3904163498
   O   2   -0.2757764039
   N   3   -0.2857230780
   C   4   -0.0220722377
   C   5    0.0333928612
   C   6   -0.0546460715
   C   7   -0.0546460715
   C   8   -0.0401485743
   C   9   -0.0401485743
   C  10    0.0692339805
   C  11    0.2140973894
   C  12    0.0124770748
   H  13    0.0621583346
   H  14    0.0621583346
   H  15    0.0636141414
   H  16    0.0636141414
   H  17    0.0607101905
   H  18    0.0607101905
   H  19    0.1547931093
   H  20    0.0322568656
   H  21    0.0322568656
   H  22    0.0322568656
   H  23    0.2098470159


BOND ANGLES
  10    1   23   C3   O3   HO    120.001
   5    3   11  Car  Nam   C2    120.001
   5    3   19  Car  Nam   HC    120.002
  11    3   19   C2  Nam   HC    119.998
   6    4    7  Car  Car  Car    119.999
   6    4   10  Car  Car   C3    120.001
   7    4   10  Car  Car   C3    120.001
   3    5    8  Nam  Car  Car    120.001
   3    5    9  Nam  Car  Car    120.001
   8    5    9  Car  Car  Car    119.999
   4    6    8  Car  Car  Car    120.001
   4    6   13  Car  Car   HC    120.002
   8    6   13  Car  Car   HC    119.997
   4    7    9  Car  Car  Car    120.001
   4    7   14  Car  Car   HC    119.998
   9    7   14  Car  Car   HC    120.002
   5    8    6  Car  Car  Car    120.001
   5    8   15  Car  Car   HC    120.002
   6    8   15  Car  Car   HC    119.997
   5    9    7  Car  Car  Car    120.001
   5    9   16  Car  Car   HC    119.998
   7    9   16  Car  Car   HC    120.002
   1   10    4   O3   C3  Car    120.001
   1   10   17   O3   C3   HC     80.004
   1   10   18   O3   C3   HC    160.002
   4   10   17  Car   C3   HC    159.996
   4   10   18  Car   C3   HC     79.997
  17   10   18   HC   C3   HC     79.999
   2   11    3   O2   C2  Nam    120.001
   2   11   12   O2   C2   C3    119.998
   3   11   12  Nam   C2   C3    120.001
  11   12   20   C2   C3   HC     90.000
  11   12   21   C2   C3   HC    179.974
  11   12   22   C2   C3   HC     90.000
  20   12   21   HC   C3   HC     90.000
  20   12   22   HC   C3   HC    179.974
  21   12   22   HC   C3   HC     90.000


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