3-[(4-aminophenyl)amino]propanamide hydrochloride

• ChemBase ID: 270277
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: C(=O)(CCNc1ccc(N)cc1)N.Cl
• Canonical SMILES: NC(=O)CCNc1ccc(cc1)N.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c10-7-1-3-8(4-2-7)12-6-5-9(11)13;/h1-4,12H,5-6,10H2,(H2,11,13);1H
• InChIKey: LRKGBQBUDWSTKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)amino]propanamide hydrochloride
• IUPAC Traditional name: 3-[(4-aminophenyl)amino]propanamide hydrochloride
• Synonyms: 3-[(4-aminophenyl)amino]propanamide hydrochloride

Database IDs

• MDL Number: MFCD17480364
• PubChem SID: 164326187
• PubChem CID: 50988642

CALCULATED PROPERTIES

• Acid pKa: 16.756468
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6728159
• LogD (pH = 7.4): -0.5517009
• Log P: -0.47484857
• Molar Refractivity: 53.5584 cm^3
• Polarizability: 19.342188 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.609

Product Information

• Purity: 95%