N-benzyl-2-(2-formylphenoxy)acetamide

• ChemBase ID: 57470
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1cccc(c1OCC(=O)NCc1ccccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCC(=O)NCc1ccccc1
• InChI: InChI=1S/C16H15NO3/c18-11-14-8-4-5-9-15(14)20-12-16(19)17-10-13-6-2-1-3-7-13/h1-9,11H,10,12H2,(H,17,19)
• InChIKey: MLMGOHZLXNKQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(2-formylphenoxy)acetamide
• IUPAC Traditional name: N-benzyl-2-(2-formylphenoxy)acetamide
• Synonyms: N-Benzyl-2-(2-formylphenoxy)acetamide

Database IDs

• MDL Number: MFCD02257566
• PubChem SID: 162062233
• PubChem CID: 891082

CALCULATED PROPERTIES

• Acid pKa: 14.0054245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1472669
• LogD (pH = 7.4): 2.1472666
• Log P: 2.1472669
• Molar Refractivity: 76.5213 cm^3
• Polarizability: 29.222988 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false