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

• ChemBase ID: 182859
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: N1=Cc2c(cc(c(c2)OC)OC)CC1(C)C.Cl
• Canonical SMILES: COc1cc2CC(C)(C)N=Cc2cc1OC.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-13(2)7-9-5-11(15-3)12(16-4)6-10(9)8-14-13;/h5-6,8H,7H2,1-4H3;1H
• InChIKey: JFIRNXYTODTPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238769
• PubChem CID: 52993276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6679312
• LogD (pH = 7.4): 2.32377
• Log P: 2.3437834
• Molar Refractivity: 64.8888 cm^3
• Polarizability: 24.478237 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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