N-(3-aminophenyl)butanamide

• ChemBase ID: 21937
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(Nc1cc(N)ccc1)CCC
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)N
• InChI: InChI=1S/C10H14N2O/c1-2-4-10(13)12-9-6-3-5-8(11)7-9/h3,5-7H,2,4,11H2,1H3,(H,12,13)
• InChIKey: DRXFARCOYOPZDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)butanamide
• IUPAC Traditional name: N-(3-aminophenyl)butanamide
• Synonyms: N-(3-Aminophenyl)butanamide

Database IDs

• CAS Number: 93469-29-5
• MDL Number: MFCD02063078
• PubChem SID: 160985244
• PubChem CID: 721132

CALCULATED PROPERTIES

• Acid pKa: 14.128415
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.512402
• LogD (pH = 7.4): 1.5269461
• Log P: 1.5271348
• Molar Refractivity: 54.8493 cm^3
• Polarizability: 20.029375 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false