3-[(2-chlorophenyl)amino]propanamide

• ChemBase ID: 251821
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(=O)(CCNc1c(Cl)cccc1)N
• Canonical SMILES: NC(=O)CCNc1ccccc1Cl
• InChI: InChI=1S/C9H11ClN2O/c10-7-3-1-2-4-8(7)12-6-5-9(11)13/h1-4,12H,5-6H2,(H2,11,13)
• InChIKey: YUATTZUTZMBLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)amino]propanamide
• IUPAC Traditional name: 3-[(2-chlorophenyl)amino]propanamide
• Synonyms: 3-[(2-chlorophenyl)amino]propanamide

Database IDs

• MDL Number: MFCD07838460
• PubChem SID: 164307731
• PubChem CID: 7131912

CALCULATED PROPERTIES

• Acid pKa: 15.442538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9523066
• LogD (pH = 7.4): 0.95804834
• Log P: 0.9581221
• Molar Refractivity: 53.6628 cm^3
• Polarizability: 20.08822 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.634

Product Information

• Purity: 95%