
 CHEMBL1159889

 46 46  0  0  0  0  0  0  0  0999 V2000
    1.2743    0.2529   -1.1157 C   0  0  0  0  0
    2.6675    0.4936   -0.5503 C   0  0  0  0  0
    2.7616    1.7359    0.3575 C   0  0  0  0  0
    1.7876    1.6741    1.5414 C   0  0  0  0  0
    4.2062    1.9397    0.7962 C   0  0  0  0  0
    5.0433    2.7852    0.0484 C   0  0  0  0  0
    6.3795    2.9742    0.4094 C   0  0  0  0  0
    6.8824    2.3643    1.5557 C   0  0  0  0  0
    6.0709    1.5092    2.2979 C   0  0  0  0  0
    4.7468    1.2864    1.9135 C   0  0  0  0  0
    7.1065    3.8383   -0.3604 O   0  0  0  0  0
    8.3927    3.3504   -0.7614 C   0  0  0  0  0
    8.3486    2.8327   -2.2018 C   0  0  0  0  0
    7.9235    3.9336   -3.1951 C   0  0  0  0  0
    8.0638    3.4245   -4.5761 N   0  0  0  0  0
    7.6538    4.4168   -5.5833 C   0  0  0  0  0
    8.6321    5.5898   -5.6731 C   0  0  0  0  0
    7.5715    3.7163   -6.9426 C   0  0  0  0  0
    9.6449    2.3445   -2.5736 O   0  0  0  0  0
    1.3019   -0.5606   -1.8476 H   0  0  0  0  0
    0.8917    1.1471   -1.6166 H   0  0  0  0  0
    0.5696   -0.0356   -0.3305 H   0  0  0  0  0
    3.3627    0.6082   -1.3930 H   0  0  0  0  0
    2.9896   -0.4032   -0.0053 H   0  0  0  0  0
    2.4681    2.6147   -0.2329 H   0  0  0  0  0
    1.8808    0.7357    2.0993 H   0  0  0  0  0
    0.7501    1.7502    1.1985 H   0  0  0  0  0
    1.9600    2.5019    2.2389 H   0  0  0  0  0
    4.6574    3.3008   -0.8279 H   0  0  0  0  0
    7.8965    2.5550    1.8938 H   0  0  0  0  0
    6.4668    1.0199    3.1841 H   0  0  0  0  0
    4.1430    0.6052    2.5074 H   0  0  0  0  0
    8.8029    2.5735   -0.1058 H   0  0  0  0  0
    9.0959    4.1895   -0.6918 H   0  0  0  0  0
    7.6461    1.9938   -2.2719 H   0  0  0  0  0
    8.5858    4.7949   -3.0571 H   0  0  0  0  0
    6.8912    4.2448   -2.9997 H   0  0  0  0  0
    7.4677    2.5990   -4.6726 H   0  0  0  0  0
    6.6534    4.7975   -5.3435 H   0  0  0  0  0
    9.6574    5.2432   -5.8454 H   0  0  0  0  0
    8.6255    6.1941   -4.7611 H   0  0  0  0  0
    8.3613    6.2556   -6.4999 H   0  0  0  0  0
    8.5428    3.3067   -7.2436 H   0  0  0  0  0
    7.2474    4.4173   -7.7196 H   0  0  0  0  0
    6.8484    2.8937   -6.9200 H   0  0  0  0  0
    9.6668    2.4253   -3.5507 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1159889

>  <PubChem CID>
170739

>  <Formula>
C16H27NO2

>  <Molecular Weight>
265.397000

>  <IUPAC Name>
1-(3-butan-2-ylphenoxy)-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C16H27NO2/c1-5-13(4)14-7-6-8-16(9-14)19-11-15(18)10-17-12(2)3/h6-9,12-13,15,17-18H,5,10-11H2,1-4H3

>  <InChI Key>
PPYOOTZYZMMBNR-UHFFFAOYSA-N

