3-(6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-ol hydrochloride

• ChemBase ID: 182778
• Molecular Formular: C16H26ClNO3
• Molecular Mass: 315.83554
• Monoisotopic Mass: 315.16012138
• SMILES: c12c(cc(c(c1)OC)OC)CC(NC2CCCO)(C)C.Cl
• Canonical SMILES: OCCCC1NC(C)(C)Cc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C16H25NO3.ClH/c1-16(2)10-11-8-14(19-3)15(20-4)9-12(11)13(17-16)6-5-7-18;/h8-9,13,17-18H,5-7,10H2,1-4H3;1H
• InChIKey: ZAJJAOWDECNZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-ol hydrochloride
• IUPAC Traditional name: 3-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydro-1H-isoquinolin-1-yl)propan-1-ol hydrochloride

Database IDs

• PubChem SID: 164238688
• PubChem CID: 52993271

CALCULATED PROPERTIES

• Acid pKa: 15.971461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2176063
• LogD (pH = 7.4): 0.08795792
• Log P: 1.9002798
• Molar Refractivity: 80.0715 cm^3
• Polarizability: 31.429005 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds