(2-hydroxy-3-phenoxypropyl)(propan-2-yl)amine

• ChemBase ID: 14044
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(OCC(CNC(C)C)O)ccccc1
• Canonical SMILES: OC(COc1ccccc1)CNC(C)C
• InChI: InChI=1S/C12H19NO2/c1-10(2)13-8-11(14)9-15-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3
• InChIKey: ONXLHKFGTDDVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-hydroxy-3-phenoxypropyl)(propan-2-yl)amine
• IUPAC Traditional name: (2-hydroxy-3-phenoxypropyl)(isopropyl)amine
• Synonyms: 1-Isopropylamino-3-phenoxy-propan-2-ol

Database IDs

• MDL Number: MFCD00458477
• PubChem SID: 160977351
• PubChem CID: 3123920

CALCULATED PROPERTIES

• Acid pKa: 14.087972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5990126
• LogD (pH = 7.4): -0.63101953
• Log P: 1.5942192
• Molar Refractivity: 60.3755 cm^3
• Polarizability: 24.202444 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false