3-chloro-N-methyl-N-phenylpropanamide

• ChemBase ID: 241875
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: C(=O)(N(c1ccccc1)C)CCCl
• Canonical SMILES: ClCCC(=O)N(c1ccccc1)C
• InChI: InChI=1S/C10H12ClNO/c1-12(10(13)7-8-11)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
• InChIKey: ZOZNUSUQHMUWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-methyl-N-phenylpropanamide
• IUPAC Traditional name: 3-chloro-N-methyl-N-phenylpropanamide
• Synonyms: 3-chloro-N-methyl-N-phenylpropanamide

Database IDs

• CAS Number: 89585-53-5
• MDL Number: MFCD02973802
• PubChem SID: 164297785
• PubChem CID: 3314386

CALCULATED PROPERTIES

• Acid pKa: 19.036913
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8493788
• LogD (pH = 7.4): 1.8493788
• Log P: 1.8493788
• Molar Refractivity: 53.4895 cm^3
• Polarizability: 20.709929 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%