
 CHEMBL1224193

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.0024   -0.3671    0.9660 C   0  0  0  0  0
    1.8170   -0.7729   -0.5027 C   0  0  0  0  0
    0.7933   -1.8919   -0.6068 C   0  0  0  0  0
   -0.5676   -1.6730   -0.3219 C   0  0  0  0  0
   -1.4944   -2.7132   -0.4217 C   0  0  0  0  0
   -1.0600   -3.9816   -0.8123 C   0  0  0  0  0
    0.2838   -4.2161   -1.0967 C   0  0  0  0  0
    1.2064   -3.1778   -0.9890 C   0  0  0  0  0
   -2.8363   -2.6236   -0.1704 O   0  0  0  0  0
   -3.3294   -1.3501    0.2256 C   0  0  0  0  0
    1.4653    0.4317   -1.2755 N   0  0  0  0  0
    1.3251    0.2133   -2.7203 C   0  0  0  0  0
    2.5625   -0.3284   -3.3969 C   0  0  0  0  0
    3.7339    0.4329   -3.4864 C   0  0  0  0  0
    4.8834   -0.1086   -4.0686 C   0  0  0  0  0
    4.8854   -1.4140   -4.5652 C   0  0  0  0  0
    3.7134   -2.1661   -4.5079 C   0  0  0  0  0
    2.5606   -1.6248   -3.9305 C   0  0  0  0  0
    6.0804   -1.8324   -5.0826 O   0  0  0  0  0
    6.1918   -3.2188   -5.3819 C   0  0  0  0  0
    2.7956    0.3824    1.0677 H   0  0  0  0  0
    2.2856   -1.2323    1.5766 H   0  0  0  0  0
    1.0870    0.0555    1.3963 H   0  0  0  0  0
    2.7928   -1.1423   -0.8420 H   0  0  0  0  0
   -0.8726   -0.6719   -0.0316 H   0  0  0  0  0
   -1.7778   -4.7937   -0.8945 H   0  0  0  0  0
    0.6100   -5.2069   -1.4004 H   0  0  0  0  0
    2.2527   -3.3742   -1.2137 H   0  0  0  0  0
   -2.8795   -1.0281    1.1706 H   0  0  0  0  0
   -4.4077   -1.4455    0.3865 H   0  0  0  0  0
   -3.1752   -0.6051   -0.5620 H   0  0  0  0  0
    2.1922    1.1288   -1.1280 H   0  0  0  0  0
    1.0804    1.1761   -3.1865 H   0  0  0  0  0
    0.4581   -0.4251   -2.9280 H   0  0  0  0  0
    3.7636    1.4477   -3.0976 H   0  0  0  0  0
    5.7905    0.4881   -4.1251 H   0  0  0  0  0
    3.6596   -3.1753   -4.9021 H   0  0  0  0  0
    1.6574   -2.2312   -3.8866 H   0  0  0  0  0
    7.2288   -3.4171   -5.6701 H   0  0  0  0  0
    5.5524   -3.4897   -6.2285 H   0  0  0  0  0
    5.9679   -3.8359   -4.5045 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1224193

>  <PubChem CID>
28447518

>  <Formula>
C17H21NO2

>  <Molecular Weight>
271.360000

>  <IUPAC Name>
(1R)-1-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]ethanamine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC(=CC=C1)OC)NCC2=CC=C(C=C2)OC

>  <Isomeric SMILES>
C[C@H](C1=CC(=CC=C1)OC)NCC2=CC=C(C=C2)OC

>  <InChI Std. ID>
InChI=1S/C17H21NO2/c1-13(15-5-4-6-17(11-15)20-3)18-12-14-7-9-16(19-2)10-8-14/h4-11,13,18H,12H2,1-3H3/t13-/m1/s1

>  <InChI Key>
CLZSHLMKTQSSBO-CYBMUJFWSA-N

