N-(4-aminophenyl)-2-methylpropanamide

• ChemBase ID: 21938
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(Nc1ccc(N)cc1)C(C)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)N)C
• InChI: InChI=1S/C10H14N2O/c1-7(2)10(13)12-9-5-3-8(11)4-6-9/h3-7H,11H2,1-2H3,(H,12,13)
• InChIKey: YZENEPXJSXLINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-methylpropanamide
• Synonyms: N-(4-aminophenyl)isobutyramide; N-(4-Aminophenyl)-2-methylpropanamide

Database IDs

• CAS Number: 441053-25-4
• MDL Number: MFCD02258053
• PubChem SID: 160985245
• PubChem CID: 736386

CALCULATED PROPERTIES

• Acid pKa: 15.72064
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6095791
• LogD (pH = 7.4): 1.6253475
• Log P: 1.6255523
• Molar Refractivity: 54.8228 cm^3
• Polarizability: 20.028267 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.772

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%