1-(6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-phenoxypropan-2-ol hydrochloride

• ChemBase ID: 184517
• Molecular Formular: C21H28ClNO4
• Molecular Mass: 393.90432
• Monoisotopic Mass: 393.17068606
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)C)CC(COc1ccccc1)O.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)CC(COc1ccccc1)O.Cl
• InChI: InChI=1S/C21H27NO4.ClH/c1-15-19-12-21(25-3)20(24-2)11-16(19)9-10-22(15)13-17(23)14-26-18-7-5-4-6-8-18;/h4-8,11-12,15,17,23H,9-10,13-14H2,1-3H3;1H
• InChIKey: RSFNPBPNQNZYNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240427
• PubChem CID: 52993376

CALCULATED PROPERTIES

• Acid pKa: 14.077935
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93330795
• LogD (pH = 7.4): 2.62458
• Log P: 3.0694783
• Molar Refractivity: 101.7702 cm^3
• Polarizability: 39.860493 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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