N-benzyl-3-chloro-N-methylpropanamide

• ChemBase ID: 60557
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(N(Cc1ccccc1)C)CCCl
• Canonical SMILES: ClCCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C11H14ClNO/c1-13(11(14)7-8-12)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
• InChIKey: JAWIMEZRQVNCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-chloro-N-methylpropanamide
• IUPAC Traditional name: N-benzyl-3-chloro-N-methylpropanamide
• Synonyms: N-Benzyl-3-chloro-N-methylpropanamide

Database IDs

• CAS Number: 3318-15-8
• MDL Number: MFCD02286131
• PubChem SID: 162026298
• PubChem CID: 3333875

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9158934
• LogD (pH = 7.4): 1.9158934
• Log P: 1.9158934
• Molar Refractivity: 58.3245 cm^3
• Polarizability: 22.55762 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false