3-(4-aminophenyl)propanamide

• ChemBase ID: 269762
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(N)CCc1ccc(N)cc1
• Canonical SMILES: NC(=O)CCc1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H2,11,12)
• InChIKey: WICPORLNXBPBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)propanamide
• IUPAC Traditional name: 3-(4-aminophenyl)propanamide
• Synonyms: 3-(4-aminophenyl)propanamide

Database IDs

• MDL Number: MFCD11638247
• PubChem SID: 164325672
• PubChem CID: 13596074

CALCULATED PROPERTIES

• Acid pKa: 16.72096
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38702974
• LogD (pH = 7.4): 0.41926715
• Log P: 0.41969422
• Molar Refractivity: 48.4892 cm^3
• Polarizability: 18.197933 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): -0.244

Product Information

• Purity: 95%