
 CHEMBL71498

 40 41  0  0  0  0  0  0  0  0999 V2000
    4.9093    4.2956   -3.1564 C   0  0  0  0  0
    4.8649    3.6784   -1.7899 C   0  0  0  0  0
    5.9010    3.8884   -0.8725 C   0  0  0  0  0
    5.8569    3.3125    0.4036 C   0  0  0  0  0
    4.7637    2.5105    0.7552 C   0  0  0  0  0
    3.7155    2.2852   -0.1487 C   0  0  0  0  0
    3.7759    2.8787   -1.4183 C   0  0  0  0  0
    2.5611    1.3888    0.2207 C   0  0  0  0  0
    1.3431    2.1283    0.1574 O   0  0  0  0  0
    0.2124    1.2980    0.4714 C   0  0  0  0  0
   -1.0591    2.1730    0.5210 C   0  0  0  0  0
   -2.3095    1.3287    0.6687 C   0  0  0  0  0
   -3.0099    0.9136   -0.4758 C   0  0  0  0  0
   -4.1554    0.1238   -0.3644 C   0  0  0  0  0
   -4.6173   -0.2660    0.8913 C   0  0  0  0  0
   -3.9292    0.1290    2.0358 C   0  0  0  0  0
   -2.7803    0.9152    1.9254 C   0  0  0  0  0
   -0.9424    3.1794    1.5923 N   0  0  0  0  0
    6.9846    3.5446    1.3657 C   0  0  0  0  0
    4.8709    3.5156   -3.9236 H   0  0  0  0  0
    5.8300    4.8685   -3.3091 H   0  0  0  0  0
    4.0630    4.9765   -3.2907 H   0  0  0  0  0
    6.7523    4.5070   -1.1503 H   0  0  0  0  0
    4.7280    2.0569    1.7435 H   0  0  0  0  0
    2.9621    2.7142   -2.1226 H   0  0  0  0  0
    2.6911    0.9945    1.2353 H   0  0  0  0  0
    2.5259    0.5434   -0.4769 H   0  0  0  0  0
    0.3746    0.7958    1.4339 H   0  0  0  0  0
    0.1165    0.5313   -0.3075 H   0  0  0  0  0
   -1.1201    2.7398   -0.4173 H   0  0  0  0  0
   -2.6669    1.2065   -1.4661 H   0  0  0  0  0
   -4.6908   -0.1867   -1.2583 H   0  0  0  0  0
   -5.5127   -0.8757    0.9777 H   0  0  0  0  0
   -4.2872   -0.1713    3.0170 H   0  0  0  0  0
   -2.2551    1.2165    2.8300 H   0  0  0  0  0
   -0.0542    3.6650    1.4473 H   0  0  0  0  0
   -1.6767    3.8722    1.4624 H   0  0  0  0  0
    6.7765    3.0999    2.3444 H   0  0  0  0  0
    7.1408    4.6180    1.5144 H   0  0  0  0  0
    7.9059    3.0968    0.9796 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 18  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
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 19 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71498

>  <PubChem CID>
44308930

>  <Formula>
C17H21NO

>  <Molecular Weight>
255.361000

>  <IUPAC Name>
(1S)-2-[(3,5-dimethylphenyl)methoxy]-1-phenylethanamine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=CC(=C1)COCC(C2=CC=CC=C2)N)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)COC[C@H](C2=CC=CC=C2)N)C

>  <InChI Std. ID>
InChI=1S/C17H21NO/c1-13-8-14(2)10-15(9-13)11-19-12-17(18)16-6-4-3-5-7-16/h3-10,17H,11-12,18H2,1-2H3/t17-/m1/s1

>  <InChI Key>
BCBZQRGPPQVWGF-QGZVFWFLSA-N

