3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol

• ChemBase ID: 182372
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c12C(c3cc(O)ccc3)NCCc2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1cccc(c1)O
• InChI: InChI=1S/C17H19NO3/c1-20-15-9-11-6-7-18-17(14(11)10-16(15)21-2)12-4-3-5-13(19)8-12/h3-5,8-10,17-19H,6-7H2,1-2H3
• InChIKey: HUSVDZILYMCMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
• IUPAC Traditional name: 3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol

Database IDs

• PubChem SID: 164238282
• PubChem CID: 3813027

CALCULATED PROPERTIES

• Acid pKa: 9.419393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2525312
• LogD (pH = 7.4): 1.9813521
• Log P: 2.5377667
• Molar Refractivity: 81.8057 cm^3
• Polarizability: 31.796827 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds