3-chloro-N-[(2,3-dimethylphenyl)methyl]-2,2-dimethylpropanamide

• ChemBase ID: 79185
• Molecular Formular: C14H20ClNO
• Molecular Mass: 253.7677
• Monoisotopic Mass: 253.12334195
• SMILES: N(C(=O)C(CCl)(C)C)Cc1cccc(c1C)C
• Canonical SMILES: ClCC(C(=O)NCc1cccc(c1C)C)(C)C
• InChI: InChI=1S/C14H20ClNO/c1-10-6-5-7-12(11(10)2)8-16-13(17)14(3,4)9-15/h5-7H,8-9H2,1-4H3,(H,16,17)
• InChIKey: UMEIBCOMKYRJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(2,3-dimethylphenyl)methyl]-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-[(2,3-dimethylphenyl)methyl]-2,2-dimethylpropanamide
• Synonyms: N1-(2,3-dimethylbenzyl)-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00177838
• PubChem SID: 162043948
• PubChem CID: 2774802

CALCULATED PROPERTIES

• Acid pKa: 14.413229
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8180606
• LogD (pH = 7.4): 3.8180606
• Log P: 3.8180609
• Molar Refractivity: 72.5857 cm^3
• Polarizability: 27.924688 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true