
 CHEMBL143467

 40 40  0  0  0  0  0  0  0  0999 V2000
    3.8979    5.5714   -7.2531 C   0  0  0  0  0
    2.8550    4.8061   -6.4527 C   0  0  0  0  0
    3.0146    5.0405   -4.9723 C   0  0  0  0  0
    2.3552    6.1053   -4.3429 C   0  0  0  0  0
    2.5448    6.3468   -2.9810 C   0  0  0  0  0
    3.4124    5.5442   -2.2442 C   0  0  0  0  0
    4.0388    4.4558   -2.8494 C   0  0  0  0  0
    3.8510    4.2141   -4.2114 C   0  0  0  0  0
    3.5586    5.8417   -0.9167 O   0  0  0  0  0
    4.9245    5.9998   -0.5097 C   0  0  0  0  0
    5.4296    7.4242   -0.7652 C   0  0  0  0  0
    4.6517    8.4612    0.0717 C   0  0  0  0  0
    5.3066    9.7791   -0.0612 N   0  0  0  0  0
    4.6626   10.8195    0.7574 C   0  0  0  0  0
    4.8517   10.5802    2.2575 C   0  0  0  0  0
    5.2739   12.1716    0.3778 C   0  0  0  0  0
    6.8203    7.5037   -0.4226 O   0  0  0  0  0
    3.7713    5.3791   -8.3230 H   0  0  0  0  0
    4.9138    5.2722   -6.9725 H   0  0  0  0  0
    3.8101    6.6513   -7.0894 H   0  0  0  0  0
    2.9364    3.7337   -6.6673 H   0  0  0  0  0
    1.8490    5.1049   -6.7692 H   0  0  0  0  0
    1.6930    6.7538   -4.9117 H   0  0  0  0  0
    2.0255    7.1710   -2.4998 H   0  0  0  0  0
    4.6670    3.7821   -2.2763 H   0  0  0  0  0
    4.3630    3.3738   -4.6760 H   0  0  0  0  0
    5.6009    5.2658   -0.9631 H   0  0  0  0  0
    4.9638    5.7873    0.5655 H   0  0  0  0  0
    5.3380    7.6749   -1.8283 H   0  0  0  0  0
    4.6825    8.1433    1.1184 H   0  0  0  0  0
    3.6065    8.5112   -0.2517 H   0  0  0  0  0
    5.2602   10.0615   -1.0431 H   0  0  0  0  0
    3.5900   10.8597    0.5294 H   0  0  0  0  0
    5.9075   10.4318    2.5082 H   0  0  0  0  0
    4.2931    9.7044    2.6004 H   0  0  0  0  0
    4.4880   11.4368    2.8351 H   0  0  0  0  0
    6.3517   12.1942    0.5748 H   0  0  0  0  0
    4.8108   12.9802    0.9534 H   0  0  0  0  0
    5.1178   12.3923   -0.6834 H   0  0  0  0  0
    6.9661    8.4516   -0.2171 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  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 24  1  0  0  0
  6  7  1  0  0  0
  6  9  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 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL143467

>  <PubChem CID>
2834364

>  <Formula>
C14H23NO2

>  <Molecular Weight>
237.343000

>  <IUPAC Name>
1-(4-ethylphenoxy)-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=CC=C(C=C1)OCC(CNC(C)C)O

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)OCC(CNC(C)C)O

>  <InChI Std. ID>
InChI=1S/C14H23NO2/c1-4-12-5-7-14(8-6-12)17-10-13(16)9-15-11(2)3/h5-8,11,13,15-16H,4,9-10H2,1-3H3

>  <InChI Key>
OMSWREDBGOSTLF-UHFFFAOYSA-N

