6,7-dimethoxy-1-[4-(propan-2-yl)phenoxymethyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 113659
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c12cc(c(cc1CCNC2COc1ccc(cc1)C(C)C)OC)OC
• Canonical SMILES: COc1cc2C(NCCc2cc1OC)COc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H27NO3/c1-14(2)15-5-7-17(8-6-15)25-13-19-18-12-21(24-4)20(23-3)11-16(18)9-10-22-19/h5-8,11-12,14,19,22H,9-10,13H2,1-4H3
• InChIKey: SXEUGKGJVRBMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-[4-(propan-2-yl)phenoxymethyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(4-isopropylphenoxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-[(4-isopropylphenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD09235435
• PubChem SID: 162098956
• PubChem CID: 2770925

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3043412
• LogD (pH = 7.4): 2.9223185
• Log P: 4.2049665
• Molar Refractivity: 99.9552 cm^3
• Polarizability: 39.16927 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.16474

Product Information

• Purity: 95+%
• Salt Data: HCl