phentolamine   Click here for help

GtoPdb Ligand ID: 502

Synonyms: dibasin | fentolamin | Regitine® | Rogitine®
Approved drug
phentolamine is an approved drug (FDA (1952))
Compound class: Synthetic organic
Comment: Phentolamine is a non-selective alpha-adrenergic receptor antagonist.
Click here for help
IUPHAR Pharmacology Education Project (PEP) logo

View more information in the IUPHAR Pharmacology Education Project: phentolamine

2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 47.86
Molecular weight 281.15
XLogP 3.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1
Isomeric SMILES Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1
InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)
InChI Key MRBDMNSDAVCSSF-UHFFFAOYSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel