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

• ChemBase ID: 13821
• Molecular Formular: C17H19BrClN
• Molecular Mass: 352.69646
• Monoisotopic Mass: 351.03893929
• SMILES: Cl.C1(NCCc2cc(c(cc12)C)C)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1NCCc2c1cc(C)c(c2)C.Cl
• InChI: InChI=1S/C17H18BrN.ClH/c1-11-9-14-7-8-19-17(16(14)10-12(11)2)13-3-5-15(18)6-4-13;/h3-6,9-10,17,19H,7-8H2,1-2H3;1H
• InChIKey: FTBWOPHJAYFMHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 1-(4-bromophenyl)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 1-(4-Bromophenyl)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD06800350
• PubChem SID: 160977128
• PubChem CID: 45074853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2267642
• LogD (pH = 7.4): 3.8263268
• Log P: 5.1513186
• Molar Refractivity: 84.6036 cm^3
• Polarizability: 32.339184 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false