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

• ChemBase ID: 30567
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(cc(OC)ccc1)C(N)CCO
• Canonical SMILES: OCCC(c1cccc(c1)OC)N
• InChI: InChI=1S/C10H15NO2/c1-13-9-4-2-3-8(7-9)10(11)5-6-12/h2-4,7,10,12H,5-6,11H2,1H3
• InChIKey: LZAZWHZPRDEQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-methoxyphenyl)propan-1-ol
• IUPAC Traditional name: 3-amino-3-(3-methoxyphenyl)propan-1-ol
• Synonyms: 3-Amino-3-(3-methoxy-phenyl)-propan-1-ol

Database IDs

• MDL Number: MFCD03412652
• PubChem SID: 160993874
• PubChem CID: 43817658

CALCULATED PROPERTIES

• Acid pKa: 15.912956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5966346
• LogD (pH = 7.4): -1.5228262
• Log P: 0.37096778
• Molar Refractivity: 51.8225 cm^3
• Polarizability: 20.510551 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false