3-amino-N-(4-acetamidophenyl)propanamide hydrochloride

• ChemBase ID: 123780
• Molecular Formular: C11H16ClN3O2
• Molecular Mass: 257.71664
• Monoisotopic Mass: 257.09310445
• SMILES: C(=O)(Nc1ccc(NC(=O)C)cc1)CCN.Cl
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1)NC(=O)C.Cl
• InChI: InChI=1S/C11H15N3O2.ClH/c1-8(15)13-9-2-4-10(5-3-9)14-11(16)6-7-12;/h2-5H,6-7,12H2,1H3,(H,13,15)(H,14,16);1H
• InChIKey: WJMAUZGUQMFJNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-acetamidophenyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(4-acetamidophenyl)propanamide hydrochloride
• Synonyms: N-(4-acetamidophenyl)-3-aminopropanamide hydrochloride

Database IDs

• PubChem SID: 162218133
• PubChem CID: 45918052

CALCULATED PROPERTIES

• Acid pKa: 14.079861
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1724756
• LogD (pH = 7.4): -1.9496437
• Log P: -0.23845056
• Molar Refractivity: 63.8431 cm^3
• Polarizability: 23.46111 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl