1-[(4-methoxyphenyl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 14746
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: C1(C2C(CCN1)(CCCC2)O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1NCCC2(C1CCCC2)O
• InChI: InChI=1S/C17H25NO2/c1-20-14-7-5-13(6-8-14)12-16-15-4-2-3-9-17(15,19)10-11-18-16/h5-8,15-16,18-19H,2-4,9-12H2,1H3
• InChIKey: PANQQHGRCGEZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-octahydro-1H-isoquinolin-4a-ol
• Synonyms: 1-(4-Methoxy-benzyl)-octahydro-isoquinolin-4a-ol

Database IDs

• MDL Number: MFCD00423844
• PubChem SID: 160978053
• PubChem CID: 655005

CALCULATED PROPERTIES

• Acid pKa: 14.463259
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.89777017
• LogD (pH = 7.4): 0.003403588
• Log P: 2.3036766
• Molar Refractivity: 80.2961 cm^3
• Polarizability: 31.875765 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false