1-(4-methoxyphenyl)-2-{[(4-methylphenyl)methyl]amino}ethan-1-ol

• ChemBase ID: 273825
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(ccc(cc1)OC)C(O)CNCc1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C(CNCc1ccc(cc1)C)O
• InChI: InChI=1S/C17H21NO2/c1-13-3-5-14(6-4-13)11-18-12-17(19)15-7-9-16(20-2)10-8-15/h3-10,17-19H,11-12H2,1-2H3
• InChIKey: NBDAUXOEYYAWKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-2-{[(4-methylphenyl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 1-(4-methoxyphenyl)-2-{[(4-methylphenyl)methyl]amino}ethanol
• Synonyms: 1-(4-methoxyphenyl)-2-{[(4-methylphenyl)methyl]amino}ethan-1-ol

Database IDs

• MDL Number: MFCD18785561
• PubChem SID: 164329735
• PubChem CID: 54592938

CALCULATED PROPERTIES

• Acid pKa: 14.126157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14874196
• LogD (pH = 7.4): 1.119977
• Log P: 2.981483
• Molar Refractivity: 81.3855 cm^3
• Polarizability: 31.888338 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.906

Product Information

• Purity: 95%