1-amino-3-(1-phenylethoxy)propan-2-ol

• ChemBase ID: 258098
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: O(C(c1ccccc1)C)CC(O)CN
• Canonical SMILES: NCC(COC(c1ccccc1)C)O
• InChI: InChI=1S/C11H17NO2/c1-9(14-8-11(13)7-12)10-5-3-2-4-6-10/h2-6,9,11,13H,7-8,12H2,1H3
• InChIKey: SKGOONNUQSISGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-(1-phenylethoxy)propan-2-ol
• IUPAC Traditional name: 1-amino-3-(1-phenylethoxy)propan-2-ol
• Synonyms: 1-amino-3-(1-phenylethoxy)propan-2-ol

Database IDs

• MDL Number: MFCD09805713
• PubChem SID: 164314008
• PubChem CID: 20118884

CALCULATED PROPERTIES

• Acid pKa: 14.113625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1523247
• LogD (pH = 7.4): -1.2353957
• Log P: 0.83827883
• Molar Refractivity: 55.9562 cm^3
• Polarizability: 22.369062 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.779

Product Information

• Purity: 95%