
 CHEMBL334989

 46 47  0  0  0  0  0  0  0  0999 V2000
    6.5424    2.1695   -6.2021 C   0  0  0  0  0
    6.5107    1.6190   -4.8071 C   0  0  0  0  0
    5.5427    0.6858   -4.4211 C   0  0  0  0  0
    5.5210    0.1823   -3.1177 C   0  0  0  0  0
    6.4585    0.6151   -2.1734 C   0  0  0  0  0
    7.4163    1.5636   -2.5567 C   0  0  0  0  0
    7.4455    2.0562   -3.8625 C   0  0  0  0  0
    6.4600    0.0431   -0.7760 C   0  0  0  0  0
    7.2358   -1.2759   -0.6538 C   0  0  0  0  0
    8.7304   -1.0948   -0.9261 C   0  0  0  0  0
    9.4686   -2.3418   -0.6990 N   0  0  0  0  0
   10.8827   -2.1370   -1.0234 C   0  0  0  0  0
   11.6840   -3.4254   -0.8732 C   0  0  0  0  0
   13.1452   -3.1680   -1.2358 C   0  0  0  0  0
   13.8590   -4.4035   -1.1738 O   0  0  0  0  0
   15.0433   -4.4300   -1.8600 C   0  0  0  0  0
   15.4873   -5.7018   -2.2278 C   0  0  0  0  0
   16.6641   -5.8546   -2.9614 C   0  0  0  0  0
   17.4132   -4.7354   -3.3195 C   0  0  0  0  0
   16.9898   -3.4652   -2.9290 C   0  0  0  0  0
   15.8116   -3.3122   -2.1941 C   0  0  0  0  0
    5.8408    1.6428   -6.8568 H   0  0  0  0  0
    7.5434    2.0576   -6.6311 H   0  0  0  0  0
    6.2712    3.2294   -6.1928 H   0  0  0  0  0
    4.7978    0.3392   -5.1346 H   0  0  0  0  0
    4.7654   -0.5508   -2.8448 H   0  0  0  0  0
    8.1577    1.9146   -1.8436 H   0  0  0  0  0
    8.2049    2.7844   -4.1405 H   0  0  0  0  0
    5.4215   -0.1213   -0.4609 H   0  0  0  0  0
    6.8668    0.7831   -0.0747 H   0  0  0  0  0
    6.8175   -2.0240   -1.3400 H   0  0  0  0  0
    7.0959   -1.6629    0.3642 H   0  0  0  0  0
    9.1243   -0.3120   -0.2679 H   0  0  0  0  0
    8.8780   -0.7769   -1.9633 H   0  0  0  0  0
    9.0840   -3.0748   -1.2968 H   0  0  0  0  0
   11.3026   -1.3719   -0.3608 H   0  0  0  0  0
   10.9787   -1.7768   -2.0560 H   0  0  0  0  0
   11.2799   -4.2119   -1.5236 H   0  0  0  0  0
   11.6194   -3.8120    0.1515 H   0  0  0  0  0
   13.5854   -2.4583   -0.5252 H   0  0  0  0  0
   13.1858   -2.7479   -2.2486 H   0  0  0  0  0
   14.9022   -6.5763   -1.9532 H   0  0  0  0  0
   16.9937   -6.8478   -3.2557 H   0  0  0  0  0
   18.3242   -4.8522   -3.8963 H   0  0  0  0  0
   17.5791   -2.5919   -3.1967 H   0  0  0  0  0
   15.5199   -2.3118   -1.8910 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL334989

>  <PubChem CID>
9948965

>  <Formula>
C19H25NO

>  <Molecular Weight>
283.415000

>  <IUPAC Name>
3-(4-methylphenyl)-N-(3-phenoxypropyl)propan-1-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=C(C=C1)CCCNCCCOC2=CC=CC=C2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CCCNCCCOC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C19H25NO/c1-17-10-12-18(13-11-17)7-5-14-20-15-6-16-21-19-8-3-2-4-9-19/h2-4,8-13,20H,5-7,14-16H2,1H3

>  <InChI Key>
ALJVVUIFWXGXTR-UHFFFAOYSA-N

