2-[(2-hydroxy-3-phenoxypropyl)amino]ethan-1-ol

• ChemBase ID: 11199
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: O(CC(O)CNCCO)c1ccccc1
• Canonical SMILES: OCCNCC(COc1ccccc1)O
• InChI: InChI=1S/C11H17NO3/c13-7-6-12-8-10(14)9-15-11-4-2-1-3-5-11/h1-5,10,12-14H,6-9H2
• InChIKey: QKKATYAZWMJMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxy-3-phenoxypropyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxy-3-phenoxypropyl)amino]ethanol
• Synonyms: 1-(2-Hydroxyethylamino)-3-phenoxy-propan-2-ol

Database IDs

• CAS Number: 29607-93-0
• MDL Number: MFCD00448841
• PubChem SID: 160974506
• PubChem CID: 3133078

CALCULATED PROPERTIES

• Acid pKa: 14.074764
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9226372
• LogD (pH = 7.4): -1.475999
• Log P: 0.13073418
• Molar Refractivity: 57.5004 cm^3
• Polarizability: 22.979761 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false