N-benzyl-3-chloro-2,2-dimethylpropanamide

• ChemBase ID: 79189
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(=O)C(CCl)(C)C)Cc1ccccc1
• Canonical SMILES: ClCC(C(=O)NCc1ccccc1)(C)C
• InChI: InChI=1S/C12H16ClNO/c1-12(2,9-13)11(15)14-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,14,15)
• InChIKey: KGRNLUHSVAKWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-chloro-2,2-dimethylpropanamide
• IUPAC Traditional name: N-benzyl-3-chloro-2,2-dimethylpropanamide
• Synonyms: N1-Benzyl-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00108267
• PubChem SID: 162043952
• PubChem CID: 2774813

CALCULATED PROPERTIES

• Acid pKa: 14.211716
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7912178
• LogD (pH = 7.4): 2.7912178
• Log P: 2.791218
• Molar Refractivity: 62.5033 cm^3
• Polarizability: 24.39735 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant