butoxamine   

GtoPdb Ligand ID: 9809

Compound class: Synthetic organic
Comment: beta-2 selective adrenergic antagonist
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 50.72
Molecular weight 267.18
XLogP 2.52
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1C(C(NC(C)(C)C)C)O)OC
Isomeric SMILES COc1ccc(cc1C(C(NC(C)(C)C)C)O)OC
InChI InChI=1S/C15H25NO3/c1-10(16-15(2,3)4)14(17)12-9-11(18-5)7-8-13(12)19-6/h7-10,14,16-17H,1-6H3
InChI Key TWUSDDMONZULSC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(tert-butylamino)-1-(2,5-dimethoxyphenyl)propan-1-ol
International Nonproprietary Names
INN number INN
2003 butaxamine
Database Links
ChEMBL Ligand CHEMBL289093
GtoPdb PubChem SID 354702281
PubChem CID 134495
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