N-(3-aminophenyl)butanamide hydrochloride

• ChemBase ID: 260331
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(Nc1cc(N)ccc1)CCC.Cl
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)N.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-2-4-10(13)12-9-6-3-5-8(11)7-9;/h3,5-7H,2,4,11H2,1H3,(H,12,13);1H
• InChIKey: CDYYOANOINUMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197175
• PubChem SID: 164316241
• PubChem CID: 19599237

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

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 0.992

Product Information

• Purity: 95%