N-(4-aminophenyl)propanamide

• ChemBase ID: 22697
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(Nc1ccc(N)cc1)CC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O/c1-2-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12)
• InChIKey: MOUFEEIQCXUUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)propanamide
• IUPAC Traditional name: N-(4-aminophenyl)propanamide
• Synonyms: N-(4-Aminophenyl)propanamide; N-(4-Aminophenyl)propionamide

Database IDs

• CAS Number: 59690-89-0
• MDL Number: MFCD02063079
• PubChem SID: 160986004
• PubChem CID: 314342

CALCULATED PROPERTIES

• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.933915
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0671815
• LogD (pH = 7.4): 1.082369
• Log P: 1.082566
• Molar Refractivity: 50.2483 cm^3
• Polarizability: 18.186174 Å^3

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.463

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%