N-(3-aminophenyl)-2-methylpropanamide

• ChemBase ID: 21941
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(Nc1cc(N)ccc1)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)N
• InChI: InChI=1S/C10H14N2O/c1-7(2)10(13)12-9-5-3-4-8(11)6-9/h3-7H,11H2,1-2H3,(H,12,13)
• InChIKey: HAUYNXLUELAHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-methylpropanamide
• Synonyms: N-(3-aminophenyl)isobutyramide; N-(3-Aminophenyl)-2-methylpropanamide

Database IDs

• MDL Number: MFCD02258054
• PubChem SID: 160985248
• PubChem CID: 960757

CALCULATED PROPERTIES

• Acid pKa: 13.991501
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6108527
• LogD (pH = 7.4): 1.6253641
• Log P: 1.6255523
• Molar Refractivity: 54.8228 cm^3
• Polarizability: 20.02935 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.772

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%