2-amino-N-(4-chlorophenyl)propanamide

• ChemBase ID: 257523
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: C(=O)(Nc1ccc(Cl)cc1)C(N)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)Cl)N
• InChI: InChI=1S/C9H11ClN2O/c1-6(11)9(13)12-8-4-2-7(10)3-5-8/h2-6H,11H2,1H3,(H,12,13)
• InChIKey: WWTNMZYJTWPQKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-chlorophenyl)propanamide
• IUPAC Traditional name: 2-amino-N-(4-chlorophenyl)propanamide
• Synonyms: 2-amino-N-(4-chlorophenyl)propanamide

Database IDs

• MDL Number: MFCD06664504
• PubChem SID: 164313433
• PubChem CID: 3415972

CALCULATED PROPERTIES

• Acid pKa: 13.339504
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0941156
• LogD (pH = 7.4): 0.5745791
• Log P: 1.4596353
• Molar Refractivity: 53.5794 cm^3
• Polarizability: 20.44554 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.53

Product Information

• Purity: 95%