3-cyclohexyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 237228
• Molecular Formular: C16H24ClNO
• Molecular Mass: 281.82086
• Monoisotopic Mass: 281.15464207
• SMILES: N1C(Cc2c(C1)cc(cc2)OC)C1CCCCC1.Cl
• Canonical SMILES: COc1ccc2c(c1)CNC(C2)C1CCCCC1.Cl
• InChI: InChI=1S/C16H23NO.ClH/c1-18-15-8-7-13-10-16(17-11-14(13)9-15)12-5-3-2-4-6-12;/h7-9,12,16-17H,2-6,10-11H2,1H3;1H
• InChIKey: KKQARNJNLWDFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 3-cyclohexyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 3-cyclohexyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD22369912
• PubChem SID: 164293138
• PubChem CID: 71755891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40095592
• LogD (pH = 7.4): 1.4134036
• Log P: 3.5878623
• Molar Refractivity: 74.494 cm^3
• Polarizability: 29.430094 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.064

Product Information

• Purity: 95%