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

• ChemBase ID: 28426
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c12C(NCCc2cc(c(c1)OC)OC)c1ccc(N(C)C)cc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H24N2O2/c1-21(2)15-7-5-13(6-8-15)19-16-12-18(23-4)17(22-3)11-14(16)9-10-20-19/h5-8,11-12,19-20H,9-10H2,1-4H3
• InChIKey: NCRQQAJAESRBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-N,N-dimethylaniline
• Synonyms: N-[4-(6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]-N,N-dimethylamine

Database IDs

• MDL Number: MFCD00395547
• PubChem SID: 160991733
• PubChem CID: 3284200

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23604494
• LogD (pH = 7.4): 1.9089243
• Log P: 3.1484246
• Molar Refractivity: 94.2534 cm^3
• Polarizability: 36.02657 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false