3-amino-3-(4-methoxyphenyl)propan-1-ol

• ChemBase ID: 270877
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(ccc(cc1)OC)C(N)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)OC)N
• InChI: InChI=1S/C10H15NO2/c1-13-9-4-2-8(3-5-9)10(11)6-7-12/h2-5,10,12H,6-7,11H2,1H3
• InChIKey: WHWMCHUIUINGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-methoxyphenyl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(4-methoxyphenyl)propan-1-ol
• Synonyms: 3-amino-3-(4-methoxyphenyl)propan-1-ol; 3-AMINO-3-(4-METHOXYPHENYL)-1-PROPANOL

Database IDs

• CAS Number: 68208-24-2
• MDL Number: MFCD01863268
• PubChem SID: 164326787
• PubChem CID: 2733725

CALCULATED PROPERTIES

• Acid pKa: 15.912958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.60545
• LogD (pH = 7.4): -1.5841808
• Log P: 0.37096778
• Molar Refractivity: 51.8225 cm^3
• Polarizability: 20.510517 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.462

Product Information

• Purity: 95%; 98%