3-chloro-N-ethyl-N-(2-methylphenyl)propanamide

• ChemBase ID: 60559
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(=O)CCCl)(c1c(C)cccc1)CC
• Canonical SMILES: ClCCC(=O)N(c1ccccc1C)CC
• InChI: InChI=1S/C12H16ClNO/c1-3-14(12(15)8-9-13)11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
• InChIKey: WRLMQMNWHVLBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-ethyl-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-ethyl-N-(2-methylphenyl)propanamide
• Synonyms: 3-Chloro-N-ethyl-N-(2-methylphenyl)propanamide

Database IDs

• CAS Number: 349098-11-9
• MDL Number: MFCD02973832
• PubChem SID: 162026300
• PubChem CID: 3315997

CALCULATED PROPERTIES

• Acid pKa: 19.011919
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.719608
• LogD (pH = 7.4): 2.719608
• Log P: 2.719608
• Molar Refractivity: 63.2793 cm^3
• Polarizability: 24.311583 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