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

• ChemBase ID: 23927
• Molecular Formular: C17H19BrClNO2
• Molecular Mass: 384.69526
• Monoisotopic Mass: 383.02876853
• SMILES: c12C(c3ccc(cc3)Br)NCCc1cc(c(c2)OC)OC.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C17H18BrNO2.ClH/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11;/h3-6,9-10,17,19H,7-8H2,1-2H3;1H
• InChIKey: CRHAQVZCNNXYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 1-(4-bromophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 1-(4-Bromo-phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline hydrochloride

Database IDs

• MDL Number: MFCD08445697
• PubChem SID: 160987234
• PubChem CID: 46735888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0653667
• LogD (pH = 7.4): 2.7621915
• Log P: 3.8091335
• Molar Refractivity: 87.4476 cm^3
• Polarizability: 33.89623 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false