1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 231948
• Molecular Formular: C24H33NO4
• Molecular Mass: 399.52312
• Monoisotopic Mass: 399.24095854
• SMILES: c12cc(c(cc2CCNC1Cc1cc(c(cc1)OCC)OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1NCCc2c1cc(OCC)c(c2)OCC
• InChI: InChI=1S/C24H33NO4/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20/h9-10,14-16,20,25H,5-8,11-13H2,1-4H3
• InChIKey: VQAZFFDEYWLNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-(3,4-Diethoxy-benzyl)-6,7-diethoxy-1,2,3,4-tetrahydro-isoquinoline

Database IDs

• CAS Number: 21088-15-3
• MDL Number: MFCD04610442
• PubChem SID: 164287858
• PubChem CID: 3013964

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3174816
• LogD (pH = 7.4): 2.6069677
• Log P: 4.4409313
• Molar Refractivity: 116.5006 cm^3
• Polarizability: 45.365646 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.964

Product Information

• Purity: 95%