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

• ChemBase ID: 187804
• Molecular Formular: C18H21Cl2NO2
• Molecular Mass: 354.27084
• Monoisotopic Mass: 353.09493428
• SMILES: N1(Cc2c(Cl)cccc2)Cc2c(cc(c(c2)OC)OC)CC1.Cl
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1ccccc1Cl.Cl
• InChI: InChI=1S/C18H20ClNO2.ClH/c1-21-17-9-13-7-8-20(12-15(13)10-18(17)22-2)11-14-5-3-4-6-16(14)19;/h3-6,9-10H,7-8,11-12H2,1-2H3;1H
• InChIKey: CGUFBRBGERHGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243714
• PubChem CID: 52993550

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8467305
• LogD (pH = 7.4): 3.5329795
• Log P: 3.9677064
• Molar Refractivity: 90.2541 cm^3
• Polarizability: 34.901245 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: Rare Derivatives of Natural Compounds