
 CHEMBL274589

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.3648    1.2819   -2.2907 C   0  0  0  0  0
    3.8677   -0.1495   -2.4901 C   0  0  0  0  0
    2.9473   -0.5604   -1.3203 C   0  0  0  0  0
    2.4890   -2.0041   -1.3849 C   0  0  0  0  0
    3.2744   -3.0489   -0.8756 C   0  0  0  0  0
    2.7925   -4.3594   -0.9379 C   0  0  0  0  0
    1.5576   -4.6567   -1.5486 C   0  0  0  0  0
    0.7989   -3.6156   -2.1070 C   0  0  0  0  0
    1.2573   -2.3005   -1.9979 C   0  0  0  0  0
   -0.3705   -3.9749   -2.7238 O   0  0  0  0  0
   -1.0005   -2.9964   -3.5414 C   0  0  0  0  0
    1.0657   -6.0902   -1.5564 C   0  0  0  0  0
    0.2342   -6.4486   -0.3443 C   0  0  0  0  0
   -1.1547   -6.2556   -0.3541 C   0  0  0  0  0
   -1.9233   -6.5612    0.7701 C   0  0  0  0  0
   -1.3117   -7.0605    1.9178 C   0  0  0  0  0
    0.0683   -7.2536    1.9423 C   0  0  0  0  0
    0.8384   -6.9480    0.8184 C   0  0  0  0  0
    4.4726   -2.6868   -0.3188 O   0  0  0  0  0
    5.4131   -3.7270   -0.0798 C   0  0  0  0  0
    3.1939   -0.2154   -3.7960 N   0  0  0  0  0
    5.0199    1.5902   -3.1138 H   0  0  0  0  0
    4.9394    1.3660   -1.3618 H   0  0  0  0  0
    3.5323    1.9935   -2.2375 H   0  0  0  0  0
    4.7380   -0.8149   -2.5279 H   0  0  0  0  0
    2.0670    0.0963   -1.2847 H   0  0  0  0  0
    3.4612   -0.3899   -0.3650 H   0  0  0  0  0
    3.3574   -5.1791   -0.5050 H   0  0  0  0  0
    0.6683   -1.4742   -2.3835 H   0  0  0  0  0
   -1.8214   -3.4852   -4.0743 H   0  0  0  0  0
   -0.3098   -2.5963   -4.2917 H   0  0  0  0  0
   -1.4297   -2.1958   -2.9311 H   0  0  0  0  0
    1.9262   -6.7705   -1.6187 H   0  0  0  0  0
    0.4981   -6.2979   -2.4727 H   0  0  0  0  0
   -1.6442   -5.8567   -1.2398 H   0  0  0  0  0
   -2.9981   -6.4032    0.7503 H   0  0  0  0  0
   -1.9099   -7.2942    2.7943 H   0  0  0  0  0
    0.5460   -7.6379    2.8396 H   0  0  0  0  0
    1.9143   -7.0982    0.8574 H   0  0  0  0  0
    6.3573   -3.2613    0.2193 H   0  0  0  0  0
    5.6032   -4.3099   -0.9877 H   0  0  0  0  0
    5.0855   -4.3709    0.7430 H   0  0  0  0  0
    2.3314    0.3252   -3.7629 H   0  0  0  0  0
    2.9165   -1.1822   -3.9697 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 21  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 30  1  0  0  0
 11 31  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 37  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL274589

>  <PubChem CID>
24039384

>  <Formula>
C18H23NO2

>  <Molecular Weight>
285.387000

>  <IUPAC Name>
1-(4-benzyl-2,5-dimethoxyphenyl)propan-2-amine

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(CC1=C(C=C(C(=C1)OC)CC2=CC=CC=C2)OC)N

>  <Isomeric SMILES>
CC(CC1=C(C=C(C(=C1)OC)CC2=CC=CC=C2)OC)N

>  <InChI Std. ID>
InChI=1S/C18H23NO2/c1-13(19)9-15-11-18(21-3)16(12-17(15)20-2)10-14-7-5-4-6-8-14/h4-8,11-13H,9-10,19H2,1-3H3

>  <InChI Key>
FQARCNZVKSYIGI-UHFFFAOYSA-N

