3-chloro-N-(3,5-dimethylphenyl)propanamide

• ChemBase ID: 60535
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(Nc1cc(cc(c1)C)C)CCCl
• Canonical SMILES: ClCCC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H14ClNO/c1-8-5-9(2)7-10(6-8)13-11(14)3-4-12/h5-7H,3-4H2,1-2H3,(H,13,14)
• InChIKey: ANVYFIHSSVDAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3,5-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3,5-dimethylphenyl)propanamide
• Synonyms: 3-Chloro-N-(3,5-dimethylphenyl)propanamide

Database IDs

• CAS Number: 349097-67-2
• MDL Number: MFCD02973791
• PubChem SID: 162026276
• PubChem CID: 4151998

CALCULATED PROPERTIES

• Acid pKa: 14.17707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0121555
• LogD (pH = 7.4): 3.0121555
• Log P: 3.0121555
• Molar Refractivity: 60.456 cm^3
• Polarizability: 22.396698 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false