4-amino-N-(4-chlorophenyl)butanamide hydrochloride

• ChemBase ID: 261010
• Molecular Formular: C10H14Cl2N2O
• Molecular Mass: 249.13696
• Monoisotopic Mass: 248.04831844
• SMILES: C(=O)(Nc1ccc(Cl)cc1)CCCN.Cl
• Canonical SMILES: NCCCC(=O)Nc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C10H13ClN2O.ClH/c11-8-3-5-9(6-4-8)13-10(14)2-1-7-12;/h3-6H,1-2,7,12H2,(H,13,14);1H
• InChIKey: YLVNVQVSVAGBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-chlorophenyl)butanamide hydrochloride
• IUPAC Traditional name: 4-amino-N-(4-chlorophenyl)butanamide hydrochloride
• Synonyms: 4-amino-N-(4-chlorophenyl)butanamide hydrochloride

Database IDs

• MDL Number: MFCD12197278
• PubChem SID: 164316920
• PubChem CID: 45791689

CALCULATED PROPERTIES

• Acid pKa: 14.143051
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.601711
• LogD (pH = 7.4): -1.0415956
• Log P: 1.4165449
• Molar Refractivity: 58.5399 cm^3
• Polarizability: 22.282448 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.913

Product Information

• Purity: 95%