
 CHEMBL1159714

 40 40  0  0  0  0  0  0  0  0999 V2000
    8.5066    1.6791   -1.9648 C   0  0  0  0  0
    8.8044    0.6747   -0.8903 C   0  0  0  0  0
   10.0215    0.7199   -0.1999 C   0  0  0  0  0
   10.3228   -0.2341    0.7781 C   0  0  0  0  0
    9.3851   -1.2368    1.0635 C   0  0  0  0  0
    8.1728   -1.3060    0.3709 C   0  0  0  0  0
    7.8909   -0.3510   -0.6075 C   0  0  0  0  0
    7.3527   -2.3418    0.7360 O   0  0  0  0  0
    6.1450   -2.4907   -0.0139 C   0  0  0  0  0
    5.3705   -3.7161    0.4764 C   0  0  0  0  0
    4.9427   -3.5737    1.9506 C   0  0  0  0  0
    4.0194   -4.6398    2.3901 N   0  0  0  0  0
    4.5699   -6.0041    2.3588 C   0  0  0  0  0
    5.8775   -6.1596    3.1377 C   0  0  0  0  0
    3.5107   -6.9480    2.9372 C   0  0  0  0  0
    4.1986   -3.8894   -0.3321 O   0  0  0  0  0
   11.6179   -0.1771    1.5327 C   0  0  0  0  0
    8.9888    1.3793   -2.8999 H   0  0  0  0  0
    8.8675    2.6716   -1.6767 H   0  0  0  0  0
    7.4287    1.7631   -2.1383 H   0  0  0  0  0
   10.7393    1.5053   -0.4297 H   0  0  0  0  0
    9.6025   -1.9797    1.8277 H   0  0  0  0  0
    6.9620   -0.3764   -1.1679 H   0  0  0  0  0
    6.3730   -2.6274   -1.0790 H   0  0  0  0  0
    5.5134   -1.5992    0.0944 H   0  0  0  0  0
    5.9984   -4.6058    0.3568 H   0  0  0  0  0
    4.3861   -2.6337    2.0576 H   0  0  0  0  0
    5.8091   -3.4992    2.6160 H   0  0  0  0  0
    3.7225   -4.4242    3.3439 H   0  0  0  0  0
    4.7375   -6.3064    1.3185 H   0  0  0  0  0
    5.7789   -5.7902    4.1638 H   0  0  0  0  0
    6.6971   -5.6179    2.6554 H   0  0  0  0  0
    6.1749   -7.2126    3.1870 H   0  0  0  0  0
    3.3032   -6.7236    3.9897 H   0  0  0  0  0
    3.8464   -7.9890    2.8767 H   0  0  0  0  0
    2.5693   -6.8726    2.3819 H   0  0  0  0  0
    3.5797   -4.3923    0.2377 H   0  0  0  0  0
   12.1105   -1.1552    1.5193 H   0  0  0  0  0
   11.4366    0.1215    2.5702 H   0  0  0  0  0
   12.3099    0.5450    1.0855 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 16  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 14 32  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
 17 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1159714

>  <PubChem CID>
2843596

>  <Formula>
C14H23NO2

>  <Molecular Weight>
237.343000

>  <IUPAC Name>
1-(3,5-dimethylphenoxy)-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC(=C1)OCC(CNC(C)C)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)OCC(CNC(C)C)O)C

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

>  <InChI Key>
ZEQHCHRGGOXXLH-UHFFFAOYSA-N

