1-(4-ethylphenoxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 113588
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: c12cc(c(cc1CCNC2COc1ccc(cc1)CC)OC)OC
• Canonical SMILES: COc1cc2C(NCCc2cc1OC)COc1ccc(cc1)CC
• InChI: InChI=1S/C20H25NO3/c1-4-14-5-7-16(8-6-14)24-13-18-17-12-20(23-3)19(22-2)11-15(17)9-10-21-18/h5-8,11-12,18,21H,4,9-10,13H2,1-3H3
• InChIKey: HBKJSUGNEQQQMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenoxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(4-ethylphenoxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-[(4-Ethylphenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD04440699
• PubChem SID: 162098572
• PubChem CID: 2770924

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.016683
• LogD (pH = 7.4): 2.6341965
• Log P: 3.9179473
• Molar Refractivity: 95.4066 cm^3
• Polarizability: 37.326115 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.79474

Product Information

• Purity: 95+%