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1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one
1-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethylamino]propan-1-one ID: AN-27374
CAS:779979-39-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C(C(NCCc1ccc(O)cc1)C)c1ccc(O)cc1	3031075
FORMULA: C17H19NO3
MASS: 285.3377
EXACT MASS: 285.1364935
INTERATOMIC DISTANCES

              O   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    7.5499     0.0000 
   O   3    4.5826    10.3923     0.0000 
   N   4    2.0000     5.5678     5.5678     0.0000 
   C   5    1.7320     6.2450     4.5826     1.0000     0.0000 
   C   6    3.0000     4.5826     6.2450     1.0001     1.7321     0.0000 
   C   7    3.6056     4.0000     7.2111     1.7321     2.6458     1.0000 
   C   8    1.0000     7.2111     4.0000     1.7320     1.0000     2.6458 
   C   9    4.5826     3.0000     7.9373     2.6458     3.4641     1.7320 
   C  10    2.6458     6.0828     4.3589     1.7321     1.0001     2.0000 
   C  11    1.7320     7.9373     3.0000     2.6457     1.7320     3.4641 
   C  12    5.0000     2.6458     7.8102     3.0000     3.6056     2.0000 
   C  13    5.2915     2.6458     8.8882     3.4641     4.3589     2.6457 
   C  14    2.0000     8.8882     2.6457     3.4641     2.6457     4.3589 
   C  15    2.6457     7.8103     2.6457     3.0000     2.0000     3.6056 
   C  16    6.0000     1.7320     8.6603     4.0001     4.5827     3.0000 
   C  17    6.2450     1.7321     9.6437     4.3589     5.1962     3.4641 
   C  18    6.5575     1.0000     9.5394     4.5827     5.2916     3.6056 
   C  19    3.0000     9.6437     1.7320     4.3589     3.4641     5.1962 
   C  20    3.4641     8.6603     1.7320     4.0000     3.0000     4.5826 
   C  21    3.6055     9.5394     1.0000     4.5826     3.6055     5.2915 
   H  22    2.5045     5.4335     5.1791     0.9341     0.8501     1.0828 
   H  23    2.9561     4.8385     5.7557     1.0813     1.4156     0.6200 
   H  24    3.5889     4.0630     6.5416     1.5969     2.1830     0.6200 
   H  25    3.8981     3.9400     7.7334     2.1829     3.1512     1.5967 
   H  26    3.1102     4.5875     6.9829     1.4155     2.4059     1.0812 
   H  27    1.7732     5.8193     5.8193     0.6200     1.4158     1.4158 
   H  28    2.5121     6.7008     3.7437     2.1114     1.1766     2.5558 
   H  29    3.2380     6.0634     4.3318     2.2901     1.6200     2.3716 
   H  30    2.9083     5.4651     4.9753     1.5201     1.1767     1.4956 
   H  31    4.7206     3.1408     7.2598     2.7431     3.2069     1.7732 
   H  32    5.2100     3.1408     9.0479     3.5192     4.4727     2.8292 
   H  33    1.7732     9.0479     3.1407     3.5191     2.8291     4.4726 
   H  34    2.8292     7.2598     3.1408     2.7431     1.7733     3.2069 
   H  35    6.3328     1.8397     8.6824     4.3434     4.8213     3.3533 
   H  36    6.7055     1.8397    10.2247     4.8708     5.7415     4.0130 
   H  37    3.3533    10.2247     1.8396     4.8707     4.0130     5.7415 
   H  38    4.0130     8.6824     1.8397     4.3433     3.3533     4.8212 
   H  39    7.9350     0.6200    10.9337     5.9770     6.7056     5.0104 
   H  40    4.8212    10.9336     0.6200     5.9770     5.0104     6.7056 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    1.0000     4.3589     0.0000 
   C  10    3.0000     1.7321     3.6055     0.0000 
   C  11    4.3589     1.0000     5.1962     2.0000     0.0000 
   C  12    1.7320     4.5826     1.0000     3.4641     5.2915     0.0000 
   C  13    1.7320     5.1962     1.0000     4.5826     6.0828     1.7320 
   C  14    5.1962     1.7320     6.0828     3.0000     1.0000     6.2450 
   C  15    4.5826     1.7320     5.2915     1.7321     1.0000     5.1962 
   C  16    2.6458     5.5678     1.7321     4.3589     6.2450     1.0001 
   C  17    2.6457     6.0828     1.7320     5.2915     6.9282     2.0000 
   C  18    3.0000     6.2450     2.0000     5.1962     7.0000     1.7321 
   C  19    6.0828     2.6457     6.9282     3.6056     1.7320     7.0000 
   C  20    5.5678     2.6457     6.2450     2.6458     1.7320     6.0828 
   C  21    6.2450     3.0000     7.0000     3.4641     2.0000     6.9282 
   H  22    2.0791     1.8500     2.7609     0.9341     2.5045     2.7879 
   H  23    1.5967     2.4059     2.1829     1.4332     3.1022     2.1943 
   H  24    1.0812     3.1513     1.4155     2.1944     3.8918     1.4331 
   H  25    0.6200     3.8917     1.0813     3.5889     4.8281     2.0295 
   H  26    0.6200     3.1021     1.5968     2.9561     4.0506     2.3451 
   H  27    1.8397     1.8397     2.8292     2.2901     2.8292     3.3533 
   H  28    3.5505     1.5201     4.2047     0.6200     1.4956     4.0840 
   H  29    3.3533     2.2901     3.8242     0.6200     2.3716     3.5191 
   H  30    2.4825     2.1115     3.0148     0.6200     2.5558     2.8441 
   H  31    1.8396     4.2029     1.4158     2.9435     4.8399     0.6200 
   H  32    1.8397     5.2330     1.4158     4.8212     6.1648     2.2900 
   H  33    5.2330     1.8396     6.1647     3.3533     1.4157     6.4221 
   H  34    4.2029     1.8397     4.8399     1.2347     1.4158     4.6695 
   H  35    3.1408     5.8193     2.2901     4.4726     6.4222     1.4158 
   H  36    3.1407     6.6018     2.2901     5.8808     7.4716     2.6200 
   H  37    6.6018     3.1407     7.4716     4.2100     2.2900     7.5792 
   H  38    5.8193     3.1408     6.4222     2.8292     2.2901     6.1648 
   H  39    4.3433     7.6541     3.3533     6.6018     8.4158     3.1408 
   H  40    7.6540     4.3433     8.4157     4.8708     3.3533     8.3333 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.9282     0.0000 
   C  15    6.2450     1.7320     0.0000 
   C  16    2.0000     7.2111     6.0828     0.0000 
   C  17    1.0000     7.8102     7.0000     1.7321     0.0000 
   C  18    1.7321     7.9373     6.9283     1.0000     1.0001     0.0000 
   C  19    7.8102     1.0000     2.0000     7.9373     8.6602     8.7178 
   C  20    7.2111     2.0000     1.0000     6.9283     7.9373     7.8103 
   C  21    7.9373     1.7320     1.7320     7.8103     8.7178     8.6603 
   H  22    3.7111     3.4601     2.5343     3.7513     4.4802     4.4970 
   H  23    3.1512     4.0507     3.1102     3.1671     3.8917     3.8982 
   H  24    2.4059     4.8282     3.8982     2.4267     3.1021     3.1102 
   H  25    1.4156     5.6148     5.1245     2.8114     2.4059     2.9562 
   H  26    2.1829     4.8210     4.3997     3.2657     3.1512     3.5889 
   H  27    3.5192     3.5191     3.3533     4.3434     4.4726     4.8213 
   H  28    5.1724     2.4825     1.1121     4.9753     5.9014     5.8161 
   H  29    4.8212     3.3533     1.8397     4.3318     5.4428     5.2330 
   H  30    4.0019     3.5505     2.3521     3.7437     4.6842     4.5762 
   H  31    2.2901     5.8141     4.6695     1.4158     2.6200     2.2901 
   H  32    0.6200     6.9559     6.4222     2.6200     1.4157     2.2901 
   H  33    6.9559     0.6200     2.2900     7.4071     7.8742     8.0774 
   H  34    5.8142     2.2901     0.6201     5.5285     6.5241     6.3988 
   H  35    2.6200     7.4071     6.1648     0.6200     2.2901     1.4158 
   H  36    1.4158     8.3333     7.5792     2.2901     0.6200     1.4158 
   H  37    8.3333     1.4158     2.6199     8.5255     9.2024     9.2900 
   H  38    7.4070     2.6200     1.4158     6.9559     8.0774     7.8743 
   H  39    2.8292     9.3512     8.3334     2.2901     1.8397     1.4158 
   H  40    9.3512     2.8292     3.1407     9.2024    10.1333    10.0650 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     1.0000     0.0000 
   H  22    4.2217     3.5032     4.2394     0.0000 
   H  23    4.8211     4.0630     4.8263     0.5995     0.0000 
   H  24    5.6149     4.8385     5.6193     1.3954     0.7971     0.0000 
   H  25    6.5338     6.1177     6.7558     2.6589     2.2063     1.6888 
   H  26    5.7469     5.3983     5.9981     2.0252     1.6888     1.4515 
   H  27    4.4726     4.3433     4.8212     1.5505     1.6620     2.0355 
   H  28    3.0148     2.0403     2.8442     1.4730     2.0228     2.8003 
   H  29    3.8242     2.6009     3.5192     1.4035     1.7577     2.4188 
   H  30    4.2047     3.2567     4.0841     0.5866     0.8859     1.5993 
   H  31    6.5241     5.5285     6.3988     2.3630     1.7992     1.1540 
   H  32    7.8743     7.4071     8.0774     3.9120     3.3946     2.7169 
   H  33    1.4158     2.6199     2.2900     3.6748     4.2428     4.9904 
   H  34    2.6200     1.4158     2.2901     2.1244     2.6630     3.4290 
   H  35    8.0774     6.9559     7.8743     3.9736     3.4185     2.7466 
   H  36    9.2024     8.5255     9.2900     5.0507     4.4690     3.6870 
   H  37    0.6200     2.2900     1.4157     4.7938     5.3920     6.1817 
   H  38    2.2901     0.6201     1.4158     3.7403     4.2619     5.0067 
   H  39   10.1333     9.2024    10.0650     5.9127     5.3139     4.5253 
   H  40    1.8397     2.2900     1.4158     5.6552     6.2417     7.0341 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    2.1355     1.3414     0.0000 
   H  28    4.1207     3.4423     2.5889     0.0000 
   H  29    3.9640     3.4017     2.8736     0.8768     0.0000 
   H  30    3.0901     2.5289     2.1343     1.2399     0.8768     0.0000 
   H  31    2.2860     2.3980     3.1864     3.5606     2.9435     2.3279 
   H  32    1.3414     2.1356     3.4641     5.3850     5.1242     4.2731 
   H  33    5.5965     4.7998     3.4641     2.8995     3.7759     3.8536 
   H  34    4.7740     4.0920     3.1864     0.6534     1.2346     1.8414 
   H  35    3.3700     3.7574     4.7432     5.0752     4.3589     3.8755 
   H  36    2.8161     3.5956     4.9340     6.4867     6.0492     5.2783 
   H  37    7.0291     6.2361     4.9340     3.6260     4.4422     4.8031 
   H  38    6.3937     5.7092     4.7432     2.2732     2.6457     3.4074 
   H  39    4.2030     4.9034     6.1810     7.2216     6.6131     5.9822 
   H  40    8.1562     7.3908     6.1810     4.2513     4.8860     5.4903 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    6.0359     6.9282     0.0000 
   H  34    4.1223     6.0360     2.8059     0.0000 
   H  35    1.6200     3.2400     7.6484     5.5843     0.0000 
   H  36    3.2400     1.6199     8.3704     7.1151     2.8059     0.0000 
   H  37    7.1150     8.3704     1.6200     3.2400     8.6783     9.7341 
   H  38    5.5843     7.6484     3.2400     1.6200     6.9282     8.6783 
   H  39    3.6739     3.2380     9.4828     7.7952     2.4522     1.7321 
   H  40    7.7951     9.4829     3.2380     3.6739     9.2441    10.7057 

              H  37      H  38      H  39      H  40
              --------------------------------------------
   H  37    0.0000 
   H  38    2.8059     0.0000 
   H  39   10.7057     9.2441     0.0000 
   H  40    1.7320     2.4522    11.4662     0.0000 



ATOMIC CHARGES
   O   1   -0.2903929521
   O   2   -0.5067687780
   O   3   -0.5067685193
   N   4   -0.3066172264
   C   5    0.0683069899
   C   6    0.0005026525
   C   7   -0.0150793185
   C   8    0.1796562837
   C   9   -0.0459364558
   C  10   -0.0424352221
   C  11    0.0191978245
   C  12   -0.0550850055
   C  13   -0.0550850055
   C  14   -0.0477649354
   C  15   -0.0477649354
   C  16   -0.0199217055
   C  17   -0.0199217055
   C  18    0.1168790977
   C  19   -0.0195172073
   C  20   -0.0195172073
   C  21    0.1169006058
   H  22    0.0539896494
   H  23    0.0427340854
   H  24    0.0427340854
   H  25    0.0325484024
   H  26    0.0325484024
   H  27    0.1226000357
   H  28    0.0248914244
   H  29    0.0248914244
   H  30    0.0248914244
   H  31    0.0621419880
   H  32    0.0621419880
   H  33    0.0625632965
   H  34    0.0625632965
   H  35    0.0654020734
   H  36    0.0654020734
   H  37    0.0654129157
   H  38    0.0654129157
   H  39    0.2921316215
   H  40    0.2921316229


BOND ANGLES
  18    2   39  Car   O3   HO    120.001
  21    3   40  Car   O3   HO    120.002
   5    4    6   C3   N3   C3    119.998
   5    4   27   C3   N3   HC    120.002
   6    4   27   C3   N3   HC    120.000
   4    5    8   N3   C3   C2    120.001
   4    5   10   N3   C3   C3    119.998
   4    5   22   N3   C3   HC     60.003
   8    5   10   C2   C3   C3    120.001
   8    5   22   C2   C3   HC    179.974
  10    5   22   C3   C3   HC     59.995
   4    6    7   N3   C3   C3    119.998
   4    6   23   N3   C3   HC     79.998
   4    6   24   N3   C3   HC    160.005
   7    6   23   C3   C3   HC    160.004
   7    6   24   C3   C3   HC     79.997
  23    6   24   HC   C3   HC     80.007
   6    7    9   C3   C3  Car    120.001
   6    7   25   C3   C3   HC    159.996
   6    7   26   C3   C3   HC     79.997
   9    7   25  Car   C3   HC     80.004
   9    7   26  Car   C3   HC    160.002
  25    7   26   HC   C3   HC     79.999
   1    8    5   O2   C2   C3    119.999
   1    8   11   O2   C2  Car    120.001
   5    8   11   C3   C2  Car    120.001
   7    9   12   C3  Car  Car    119.999
   7    9   13   C3  Car  Car    120.001
  12    9   13  Car  Car  Car    120.001
   5   10   28   C3   C3   HC     89.996
   5   10   29   C3   C3   HC    179.974
   5   10   30   C3   C3   HC     90.004
  28   10   29   HC   C3   HC     90.000
  28   10   30   HC   C3   HC    179.974
  29   10   30   HC   C3   HC     90.000
   8   11   14   C2  Car  Car    120.001
   8   11   15   C2  Car  Car    120.001
  14   11   15  Car  Car  Car    119.999
   9   12   16  Car  Car  Car    120.001
   9   12   31  Car  Car   HC    120.001
  16   12   31  Car  Car   HC    119.998
   9   13   17  Car  Car  Car    120.001
   9   13   32  Car  Car   HC    120.002
  17   13   32  Car  Car   HC    119.998
  11   14   19  Car  Car  Car    120.001
  11   14   33  Car  Car   HC    119.998
  19   14   33  Car  Car   HC    120.002
  11   15   20  Car  Car  Car    120.001
  11   15   34  Car  Car   HC    120.002
  20   15   34  Car  Car   HC    119.997
  12   16   18  Car  Car  Car    119.998
  12   16   35  Car  Car   HC    120.000
  18   16   35  Car  Car   HC    120.002
  13   17   18  Car  Car  Car    120.001
  13   17   36  Car  Car   HC    120.001
  18   17   36  Car  Car   HC    119.998
   2   18   16   O3  Car  Car    120.001
   2   18   17   O3  Car  Car    120.001
  16   18   17  Car  Car  Car    119.998
  14   19   21  Car  Car  Car    120.001
  14   19   37  Car  Car   HC    120.002
  21   19   37  Car  Car   HC    119.998
  15   20   21  Car  Car  Car    120.001
  15   20   38  Car  Car   HC    119.997
  21   20   38  Car  Car   HC    120.002
   3   21   19   O3  Car  Car    120.001
   3   21   20   O3  Car  Car    120.001
  19   21   20  Car  Car  Car    119.999


TORSION ANGLES
  39    2   18   16    179.974
  39    2   18   17      0.026
  40    3   21   19      0.026
  40    3   21   20    179.974
   6    4    5    8    179.974
   6    4    5   10      0.026
   6    4    5   22      0.026
  27    4    5    8      0.026
  27    4    5   10    179.974
  27    4    5   22    179.974
   5    4    6    7    179.974
   5    4    6   23      0.026
   5    4    6   24      0.026
  27    4    6    7      0.026
  27    4    6   23    179.974
  27    4    6   24    179.974
   4    5    8    1      0.026
   4    5    8   11    179.974
  10    5    8    1    179.974
  10    5    8   11      0.026
  22    5    8    1    179.974
  22    5    8   11      0.026
   4    5   10   28    179.974
   4    5   10   29    179.974
   4    5   10   30      0.026
   8    5   10   28      0.026
   8    5   10   29      0.026
   8    5   10   30    179.974
  22    5   10   28    179.974
  22    5   10   29    179.974
  22    5   10   30      0.026
   4    6    7    9    179.974
   4    6    7   25      0.026
   4    6    7   26      0.026
  23    6    7    9      0.026
  23    6    7   25    179.974
  23    6    7   26    179.974
  24    6    7    9      0.026
  24    6    7   25    179.974
  24    6    7   26    179.974
   6    7    9   12      0.026
   6    7    9   13    179.974
  25    7    9   12    179.974
  25    7    9   13      0.026
  26    7    9   12    179.974
  26    7    9   13      0.026
   1    8   11   14      0.026
   1    8   11   15    179.974
   5    8   11   14    179.974
   5    8   11   15      0.026
   7    9   12   16    179.974
   7    9   12   31      0.026
  13    9   12   16      0.026
  13    9   12   31    179.974
   7    9   13   17    179.974
   7    9   13   32      0.026
  12    9   13   17      0.026
  12    9   13   32    179.974
   8   11   14   19    179.974
   8   11   14   33      0.026
  15   11   14   19      0.026
  15   11   14   33    179.974
   8   11   15   20    179.974
   8   11   15   34      0.026
  14   11   15   20      0.026
  14   11   15   34    179.974
   9   12   16   18      0.026
   9   12   16   35    179.974
  31   12   16   18    179.974
  31   12   16   35      0.026
   9   13   17   18      0.026
   9   13   17   36    179.974
  32   13   17   18    179.974
  32   13   17   36      0.026
  11   14   19   21      0.026
  11   14   19   37    179.974
  33   14   19   21    179.974
  33   14   19   37      0.026
  11   15   20   21      0.026
  11   15   20   38    179.974
  34   15   20   21    179.974
  34   15   20   38      0.026
  12   16   18    2    179.974
  12   16   18   17      0.026
  35   16   18    2      0.026
  35   16   18   17    179.974
  13   17   18    2    179.974
  13   17   18   16      0.026
  36   17   18    2      0.026
  36   17   18   16    179.974
  14   19   21    3    179.974
  14   19   21   20      0.026
  37   19   21    3      0.026
  37   19   21   20    179.974
  15   20   21    3    179.974
  15   20   21   19      0.026
  38   20   21    3      0.026
  38   20   21   19    179.974


CHIRAL ATOMS
  38   20   21   19    179.974