3,3-diethyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 185318
• Molecular Formular: C21H28ClNO2
• Molecular Mass: 361.90552
• Monoisotopic Mass: 361.18085682
• SMILES: c12C(NC(Cc1cc(c(c2)OC)OC)(CC)CC)c1ccccc1.Cl
• Canonical SMILES: CCC1(CC)Cc2cc(OC)c(cc2C(N1)c1ccccc1)OC.Cl
• InChI: InChI=1S/C21H27NO2.ClH/c1-5-21(6-2)14-16-12-18(23-3)19(24-4)13-17(16)20(22-21)15-10-8-7-9-11-15;/h7-13,20,22H,5-6,14H2,1-4H3;1H
• InChIKey: GTXBJOCWAKSVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 3,3-diethyl-6,7-dimethoxy-1-phenyl-2,4-dihydro-1H-isoquinoline hydrochloride

Database IDs

• PubChem SID: 164241228
• PubChem CID: 2887970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7265595
• LogD (pH = 7.4): 3.168644
• Log P: 4.7825775
• Molar Refractivity: 97.9298 cm^3
• Polarizability: 38.591255 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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