Molecule ID: 2372

IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol

Description: The molecule is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has a role as a beta-adrenergic antagonist, a calcium channel blocker, an antihypertensive agent and an anti-arrhythmia drug.

SMILES: COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][O][C]

InChI: InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3

Molecular Properties:
- Polar Surface Area: 60.0 Ų
- LogP: 3.0