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(E)-3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
(E)-3-(dimethylamino)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
ID: BP-11970
Supplier:BroadPharm

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SMILES:c1(c(cc(cc1)OC)O)C(=O)/C=C/N(C)C	
FORMULA: C12H15NO3
MASS: 221.2524
EXACT MASS: 221.1051933
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.0417     0.0000 
   C   3    0.6000     1.2021     0.0000 
   C   4    0.6010     0.6011     1.0398     0.0000 
   C   5    1.5910     0.6010     1.8032     1.0417     0.0000 
   C   6    1.0378     1.7996     0.5975     1.5863     2.4006     0.0000 
   C   7    0.5975     1.5870     1.0378     1.0375     2.0792     1.2000 
   O   8    1.0398     1.0399     1.5878     0.6000     1.2021     2.0776 
   N   9    2.0792     1.0375     2.1640     1.5870     0.5975     2.7475 
   C  10    1.1985     2.1640     1.0375     1.7995     2.7514     0.6010 
   O  11    1.0398     1.0399     0.6010     1.2000     1.5891     1.0375 
   C  12    1.0375     2.0792     1.1985     1.5869     2.6173     1.0398 
   O  13    1.7960     2.7475     1.5829     2.3970     3.3397     1.0375 
   C  14    2.1640     1.1985     2.0792     1.7996     1.0378     2.6132 
   C  15    2.6173     1.5869     2.7514     2.0792     1.0375     3.3397 
   C  16    2.1600     3.1739     2.0750     2.7474     3.7472     1.5869 

              C   7      O   8      N   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.1985     0.0000 
   N   9    2.6132     1.7996     0.0000 
   C  10    1.0398     2.1629     3.1739     0.0000 
   O  11    1.5863     1.8000     1.7996     1.5869     0.0000 
   C  12    0.6010     1.7995     3.1167     0.6000     1.7995     0.0000 
   O  13    1.5863     2.7469     3.7432     0.5975     2.0750     1.0378 
   C  14    2.7475     2.1630     0.6000     3.1167     1.5870     3.1739 
   C  15    3.1167     2.1640     0.6010     3.7472     2.4006     3.6499 
   C  16    1.7995     2.9980     4.1973     1.0375     2.6131     1.1985 

              O  13      C  14      C  15      C  16
              --------------------------------------------
   O  13    0.0000 
   C  14    3.6458     0.0000 
   C  15    4.3240     1.0398     0.0000 
   C  16    0.6010     4.1542     4.7608     0.0000 



ATOMIC CHARGES
   C   1    0.0780720208
   C   2    0.0578860414
   C   3    0.2017610337
   C   4    0.2000114004
   C   5    0.0647505548
   C   6    0.0789798209
   C   7    0.0095008109
   O   8   -0.2864183909
   N   9   -0.3030221636
   C  10    0.1419339890
   O  11   -0.2863559745
   C  12    0.0372116348
   O  13   -0.4713210075
   C  14    0.1122708382
   C  15    0.1122708382
   C  16    0.2524685534


BOND ANGLES
   3    1    4  Car  Car   C2    119.944
   3    1    7  Car  Car  Car    120.140
   4    1    7   C2  Car  Car    119.917
   4    2    5   C2   C2   C2    120.118
   1    3    6  Car  Car  Car    120.140
   1    3   11  Car  Car   O3    119.944
   6    3   11  Car  Car   O3    119.917
   1    4    2  Car   C2   C2    120.118
   2    4    8   C2   C2   O2    119.939
   1    4    8  Car   C2   O2    119.944
   2    5    9   C2   C2  Npl    119.917
   3    6   10  Car  Car  Car    119.917
   1    7   12  Car  Car  Car    119.917
   5    9   14   C2  Npl   C3    120.140
   5    9   15   C2  Npl   C3    119.917
  14    9   15   C3  Npl   C3    119.944
  12   10   13  Car  Car   O3    120.140
   6   10   12  Car  Car  Car    119.944
   6   10   13  Car  Car   O3    119.917
   7   12   10  Car  Car  Car    119.944
  10   13   16  Car   O3   C3    119.917


TORSION ANGLES
   5    2    4    1    179.974
   5    2    4    8      0.026
   6    3    1    4    179.974
   6    3    1    7      0.026
  11    3    1    4      0.026
  11    3    1    7    179.974
   2    4    1    3      0.026
   2    4    1    7    179.974
   8    4    1    3    179.974
   8    4    1    7      0.026
   9    5    2    4    179.974
  10    6    3    1      0.026
  10    6    3   11    179.974
  12    7    1    3      0.026
  12    7    1    4    179.974
  14    9    5    2      0.026
  15    9    5    2    179.974
  13   10   12    7    179.974
   6   10   12    7      0.026
  10   12    7    1      0.026
  16   13   10   12      0.026
  16   13   10    6    179.974
   3    6   10   12      0.026
   3    6   10   13    179.974