N-(2-phenylethyl)acetamide

• ChemBase ID: 84797
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: O=C(NCCc1ccccc1)C
• Canonical SMILES: CC(=O)NCCc1ccccc1
• InChI: InChI=1S/C10H13NO/c1-9(12)11-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,11,12)
• InChIKey: MODKMHXGCGKTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)acetamide
• IUPAC Traditional name: N-(2-phenylethyl)acetamide
• Synonyms: N-phenethylacetamide

Database IDs

• CAS Number: 877-95-2
• MDL Number: MFCD00026177
• PubChem SID: 162071913
• PubChem CID: 70143

CALCULATED PROPERTIES

• Acid pKa: 16.213257
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.206522
• LogD (pH = 7.4): 1.2065221
• Log P: 1.2065221
• Molar Refractivity: 48.7302 cm^3
• Polarizability: 18.90596 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%