N-benzyl-2-chloro-N-(3-methylphenyl)acetamide

• ChemBase ID: 242490
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: N(C(=O)CCl)(c1cc(ccc1)C)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(c1cccc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C16H16ClNO/c1-13-6-5-9-15(10-13)18(16(19)11-17)12-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
• InChIKey: FKHCQUXRYRIDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-(3-methylphenyl)acetamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-(3-methylphenyl)acetamide
• Synonyms: N-benzyl-2-chloro-N-(3-methylphenyl)acetamide

Database IDs

• CAS Number: 38677-47-3
• MDL Number: MFCD06370791
• PubChem SID: 164298400
• PubChem CID: 2455004

CALCULATED PROPERTIES

• Acid pKa: 16.757526
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8502605
• LogD (pH = 7.4): 3.8502605
• Log P: 3.8502605
• Molar Refractivity: 78.4439 cm^3
• Polarizability: 30.221815 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.987

Product Information

• Purity: 95%