2-chloro-N-(2,4,6-trimethylphenyl)propanamide

• ChemBase ID: 234056
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1c(C)cc(cc1C)C
• InChI: InChI=1S/C12H16ClNO/c1-7-5-8(2)11(9(3)6-7)14-12(15)10(4)13/h5-6,10H,1-4H3,(H,14,15)
• InChIKey: WKCAZHBXIHNJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,4,6-trimethylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,4,6-trimethylphenyl)propanamide
• Synonyms: 2-chloro-N-mesitylpropanamide

Database IDs

• MDL Number: MFCD06356458
• PubChem SID: 164289966
• PubChem CID: 3344809

CALCULATED PROPERTIES

• Acid pKa: 13.983038
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8573284
• LogD (pH = 7.4): 3.8573284
• Log P: 3.8573284
• Molar Refractivity: 65.2917 cm^3
• Polarizability: 24.1632 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%