2-(phenylamino)butanamide

• ChemBase ID: 273735
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(C(Nc1ccccc1)CC)N
• Canonical SMILES: CCC(C(=O)N)Nc1ccccc1
• InChI: InChI=1S/C10H14N2O/c1-2-9(10(11)13)12-8-6-4-3-5-7-8/h3-7,9,12H,2H2,1H3,(H2,11,13)
• InChIKey: FDCJXHIWLITAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)butanamide
• IUPAC Traditional name: 2-(phenylamino)butanamide
• Synonyms: 2-(phenylamino)butanamide

Database IDs

• MDL Number: MFCD12817083
• PubChem SID: 164329645
• PubChem CID: 54592916

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 16.451763
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.207952
• LogD (pH = 7.4): 1.2083462
• Log P: 1.2083513
• Molar Refractivity: 53.1765 cm^3
• Polarizability: 20.04152 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.108

Product Information

• Purity: 95%