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

• ChemBase ID: 183381
• Molecular Formular: C20H26ClNO4
• Molecular Mass: 379.87774
• Monoisotopic Mass: 379.155036
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)CC(COc1ccccc1)O.Cl
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)CC(COc1ccccc1)O.Cl
• InChI: InChI=1S/C20H25NO4.ClH/c1-23-19-10-15-8-9-21(12-16(15)11-20(19)24-2)13-17(22)14-25-18-6-4-3-5-7-18;/h3-7,10-11,17,22H,8-9,12-14H2,1-2H3;1H
• InChIKey: IZMKAIQVTNLMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239291
• PubChem CID: 52993304

CALCULATED PROPERTIES

• Acid pKa: 14.078407
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7395855
• LogD (pH = 7.4): 2.342236
• Log P: 2.6529033
• Molar Refractivity: 97.3514 cm^3
• Polarizability: 38.019024 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