2-[(2-ethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 187949
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N1(Cc2c(OCC)cccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CCOc1ccccc1CN1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H25NO3/c1-4-24-18-8-6-5-7-16(18)13-21-10-9-15-11-19(22-2)20(23-3)12-17(15)14-21/h5-8,11-12H,4,9-10,13-14H2,1-3H3
• InChIKey: PDBOQHGOILBXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[(2-ethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164243859
• PubChem CID: 792583

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8437948
• LogD (pH = 7.4): 3.3434503
• Log P: 3.5627983
• Molar Refractivity: 96.6611 cm^3
• Polarizability: 37.401947 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds