(2-hydroxy-3-phenoxypropyl)(methyl)amine

• ChemBase ID: 11509
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: O(CC(O)CNC)c1ccccc1
• Canonical SMILES: CNCC(COc1ccccc1)O
• InChI: InChI=1S/C10H15NO2/c1-11-7-9(12)8-13-10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
• InChIKey: QYNFYHMIUAYDRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-3-phenoxypropyl)(methyl)amine
• IUPAC Traditional name: (2-hydroxy-3-phenoxypropyl)(methyl)amine
• Synonyms: 1-Methylamino-3-phenoxy-propan-2-ol

Database IDs

• CAS Number: 39631-73-7
• MDL Number: MFCD01442095
• PubChem SID: 160974816
• PubChem CID: 3148357

CALCULATED PROPERTIES

• Acid pKa: 14.088859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.351053
• LogD (pH = 7.4): -1.2505666
• Log P: 0.8208362
• Molar Refractivity: 51.2081 cm^3
• Polarizability: 20.515612 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false