
 CHEMBL1224190

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.0008   -0.0103    0.1184 C   0  0  0  0  0
    2.5123   -0.0542   -0.1376 C   0  0  0  0  0
    2.7707   -0.7556   -1.4621 C   0  0  0  0  0
    2.7498   -0.0604   -2.6841 C   0  0  0  0  0
    2.9156   -0.7262   -3.9024 C   0  0  0  0  0
    3.1237   -2.1047   -3.9069 C   0  0  0  0  0
    3.1486   -2.8113   -2.7025 C   0  0  0  0  0
    2.9693   -2.1437   -1.4900 C   0  0  0  0  0
    2.8788    0.0754   -5.0103 O   0  0  0  0  0
    2.5685   -0.5702   -6.2379 C   0  0  0  0  0
    3.0385    1.3157   -0.0846 N   0  0  0  0  0
    4.4898    1.3495    0.0917 C   0  0  0  0  0
    4.9752    2.7788    0.1551 C   0  0  0  0  0
    5.0440    3.4601    1.3789 C   0  0  0  0  0
    5.4672    4.7894    1.4262 C   0  0  0  0  0
    5.8214    5.4527    0.2521 C   0  0  0  0  0
    5.7457    4.7888   -0.9717 C   0  0  0  0  0
    5.3195    3.4612   -1.0209 C   0  0  0  0  0
    0.7809    0.4342    1.0962 H   0  0  0  0  0
    0.5717   -1.0195    0.1141 H   0  0  0  0  0
    0.4740    0.5751   -0.6451 H   0  0  0  0  0
    2.9636   -0.6388    0.6746 H   0  0  0  0  0
    2.5877    1.0161   -2.6899 H   0  0  0  0  0
    3.2789   -2.6540   -4.8288 H   0  0  0  0  0
    3.3053   -3.8872   -2.7102 H   0  0  0  0  0
    2.9767   -2.7162   -0.5656 H   0  0  0  0  0
    2.4326    0.2057   -6.9984 H   0  0  0  0  0
    1.6304   -1.1332   -6.1640 H   0  0  0  0  0
    3.3906   -1.2150   -6.5673 H   0  0  0  0  0
    2.6115    1.8219    0.6880 H   0  0  0  0  0
    5.0047    0.8368   -0.7301 H   0  0  0  0  0
    4.7805    0.8334    1.0161 H   0  0  0  0  0
    4.7643    2.9589    2.3023 H   0  0  0  0  0
    5.5169    5.3109    2.3790 H   0  0  0  0  0
    6.1492    6.4874    0.2895 H   0  0  0  0  0
    6.0114    5.3069   -1.8891 H   0  0  0  0  0
    5.2471    2.9572   -1.9827 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1224190

>  <PubChem CID>
7145229

>  <Formula>
C16H19NO

>  <Molecular Weight>
241.334000

>  <IUPAC Name>
(1R)-N-benzyl-1-(3-methoxyphenyl)ethanamine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C16H19NO/c1-13(15-9-6-10-16(11-15)18-2)17-12-14-7-4-3-5-8-14/h3-11,13,17H,12H2,1-2H3/t13-/m1/s1

>  <InChI Key>
AWFLVVVPPDRGCE-CYBMUJFWSA-N

