4-amino-N-phenylbutanamide hydrochloride

• ChemBase ID: 268631
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(Nc1ccccc1)CCCN.Cl
• Canonical SMILES: NCCCC(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c11-8-4-7-10(13)12-9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8,11H2,(H,12,13);1H
• InChIKey: RGGWTOMHEWGGLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-phenylbutanamide hydrochloride
• IUPAC Traditional name: 4-amino-N-phenylbutanamide hydrochloride
• Synonyms: 4-amino-N-phenylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD16622166
• PubChem SID: 164324541
• PubChem CID: 47003376

CALCULATED PROPERTIES

• Acid pKa: 14.202156
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2057557
• LogD (pH = 7.4): -1.6456404
• Log P: 0.8125003
• Molar Refractivity: 53.7351 cm^3
• Polarizability: 20.419466 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%