2-(4-methoxyphenyl)-2-(methylamino)ethan-1-ol

• ChemBase ID: 274204
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(ccc(cc1)OC)C(NC)CO
• Canonical SMILES: CNC(c1ccc(cc1)OC)CO
• InChI: InChI=1S/C10H15NO2/c1-11-10(7-12)8-3-5-9(13-2)6-4-8/h3-6,10-12H,7H2,1-2H3
• InChIKey: KGBJBGGRCRCJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-(methylamino)ethan-1-ol
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-(methylamino)ethanol
• Synonyms: 2-(4-methoxyphenyl)-2-(methylamino)ethan-1-ol

Database IDs

• MDL Number: MFCD12781717
• PubChem SID: 164330114
• PubChem CID: 54593066

CALCULATED PROPERTIES

• Acid pKa: 15.049499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3357878
• LogD (pH = 7.4): -0.93778604
• Log P: 0.74358845
• Molar Refractivity: 51.7317 cm^3
• Polarizability: 20.510174 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%