
 CHEMBL1159712

 39 39  0  0  0  0  0  0  0  0999 V2000
    5.5462   -1.7415    1.7033 C   0  0  0  0  0
    4.7184   -0.9218    0.6945 C   0  0  0  0  0
    4.9791   -1.4720   -0.7162 C   0  0  0  0  0
    3.2317   -1.0779    1.0543 C   0  0  0  0  0
    5.1776    0.4700    0.8331 N   0  0  0  0  0
    4.4720    1.4785    0.0194 C   0  0  0  0  0
    5.0244    2.9123    0.2587 C   0  0  0  0  0
    4.7646    3.5574    1.6114 C   0  0  0  0  0
    5.1938    4.8880    1.8091 C   0  0  0  0  0
    5.0377    5.5413    3.0370 C   0  0  0  0  0
    4.3776    4.8477    4.0651 C   0  0  0  0  0
    3.9292    3.5412    3.8959 C   0  0  0  0  0
    4.1271    2.9004    2.6725 C   0  0  0  0  0
    4.2108    5.4858    5.2704 O   0  0  0  0  0
    5.3940    6.8849    3.2457 N   0  0  0  0  0
    6.5485    7.4095    2.5445 C   0  0  0  0  0
    6.4418    2.8848    0.0189 O   0  0  0  0  0
    5.3884   -1.3884    2.7298 H   0  0  0  0  0
    6.6198   -1.6775    1.4899 H   0  0  0  0  0
    5.2685   -2.8015    1.6744 H   0  0  0  0  0
    6.0292   -1.3477   -1.0053 H   0  0  0  0  0
    4.3604   -0.9742   -1.4704 H   0  0  0  0  0
    4.7497   -2.5431   -0.7661 H   0  0  0  0  0
    3.0129   -0.6501    2.0397 H   0  0  0  0  0
    2.9460   -2.1360    1.0861 H   0  0  0  0  0
    2.5776   -0.5929    0.3219 H   0  0  0  0  0
    6.1702    0.5290    0.5931 H   0  0  0  0  0
    3.3956    1.4758    0.2168 H   0  0  0  0  0
    4.6261    1.2430   -1.0397 H   0  0  0  0  0
    4.5817    3.5604   -0.5082 H   0  0  0  0  0
    5.6572    5.4091    0.9747 H   0  0  0  0  0
    3.4344    3.0055    4.6992 H   0  0  0  0  0
    3.7783    1.8757    2.5721 H   0  0  0  0  0
    3.6693    4.9159    5.8395 H   0  0  0  0  0
    5.4096    7.0557    4.2536 H   0  0  0  0  0
    6.3379    7.5438    1.4790 H   0  0  0  0  0
    7.4244    6.7639    2.6678 H   0  0  0  0  0
    6.7985    8.3943    2.9516 H   0  0  0  0  0
    6.8583    2.8016    0.8953 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1159712

>  <PubChem CID>
10105627

>  <Formula>
C13H22N2O2

>  <Molecular Weight>
238.331000

>  <IUPAC Name>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(methylamino)phenol

>  <XlogP>
0.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC)O

>  <Isomeric SMILES>
CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC)O

>  <InChI Std. ID>
InChI=1S/C13H22N2O2/c1-13(2,3)15-8-12(17)9-5-6-11(16)10(7-9)14-4/h5-7,12,14-17H,8H2,1-4H3

>  <InChI Key>
JBXKKXNLGHSJEJ-UHFFFAOYSA-N

