1-benzyl-6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinoline hydrochloride

• ChemBase ID: 183392
• Molecular Formular: C20H24ClNO2
• Molecular Mass: 345.86306
• Monoisotopic Mass: 345.14955669
• SMILES: C1(=NC(Cc2c1cc(c(c2)OC)OC)(C)C)Cc1ccccc1.Cl
• Canonical SMILES: COc1cc2C(=NC(Cc2cc1OC)(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H23NO2.ClH/c1-20(2)13-15-11-18(22-3)19(23-4)12-16(15)17(21-20)10-14-8-6-5-7-9-14;/h5-9,11-12H,10,13H2,1-4H3;1H
• InChIKey: HCCIUIYWJLDZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6,7-dimethoxy-3,3-dimethyl-3,4-dihydroisoquinoline hydrochloride
• IUPAC Traditional name: 1-benzyl-6,7-dimethoxy-3,3-dimethyl-4H-isoquinoline hydrochloride

Database IDs

• PubChem SID: 164239302
• PubChem CID: 2853780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5934362
• LogD (pH = 7.4): 4.014117
• Log P: 4.023268
• Molar Refractivity: 93.4295 cm^3
• Polarizability: 35.93131 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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