2-[(4-bromophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 187876
• Molecular Formular: C18H21BrClNO2
• Molecular Mass: 398.72184
• Monoisotopic Mass: 397.0444186
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)Cc1ccc(Br)cc1.Cl
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C18H20BrNO2.ClH/c1-21-17-9-14-7-8-20(12-15(14)10-18(17)22-2)11-13-3-5-16(19)6-4-13;/h3-6,9-10H,7-8,11-12H2,1-2H3;1H
• InChIKey: FGRJLVUXXPVYMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 2-[(4-bromophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline hydrochloride

Database IDs

• PubChem SID: 164243786
• PubChem CID: 52993555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0371962
• LogD (pH = 7.4): 3.714588
• Log P: 4.1324143
• Molar Refractivity: 93.0721 cm^3
• Polarizability: 35.73046 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds