N-{4-[(2-cyanophenyl)methoxy]phenyl}acetamide

• ChemBase ID: 40941
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1cc(ccc1OCc1ccccc1C#N)NC(=O)C
• Canonical SMILES: N#Cc1ccccc1COc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C16H14N2O2/c1-12(19)18-15-6-8-16(9-7-15)20-11-14-5-3-2-4-13(14)10-17/h2-9H,11H2,1H3,(H,18,19)
• InChIKey: MOTMUKZDEFHCLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-cyanophenyl)methoxy]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(2-cyanophenyl)methoxy]phenyl}acetamide
• Synonyms: N-{4-[(2-Cyanobenzyl)oxy]phenyl}acetamide

Database IDs

• MDL Number: MFCD06672957
• PubChem SID: 162045704
• PubChem CID: 2557960

CALCULATED PROPERTIES

• Acid pKa: 14.963083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6338542
• LogD (pH = 7.4): 2.6338542
• Log P: 2.6338542
• Molar Refractivity: 77.7184 cm^3
• Polarizability: 29.142225 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%