2-[(1-phenoxypropan-2-yl)amino]ethan-1-ol

• ChemBase ID: 289927
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: CC(NCCO)COc1ccccc1
• Canonical SMILES: OCCNC(COc1ccccc1)C
• InChI: InChI=1S/C11H17NO2/c1-10(12-7-8-13)9-14-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3
• InChIKey: RANHEEPQMBBPKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenoxypropan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(1-phenoxypropan-2-yl)amino]ethanol
• Synonyms: 2-((1-Phenoxypropan-2-yl)amino)ethanol

Database IDs

• CAS Number: 103-39-9
• PubChem SID: 180675458
• PubChem CID: 101577

CALCULATED PROPERTIES

• Molar Refractivity: 55.9567 cm^3
• Polarizability: 22.358807 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.601602
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9030232
• LogD (pH = 7.4): -0.50768256
• Log P: 1.1776441

PROPERTIES

Product Information

• Purity: 95+%