3-[(2-aminophenyl)amino]propanamide hydrochloride

• ChemBase ID: 269866
• Molecular Formular: C9H14ClN3O
• Molecular Mass: 215.67996
• Monoisotopic Mass: 215.08253976
• SMILES: C(=O)(CCNc1c(N)cccc1)N.Cl
• Canonical SMILES: NC(=O)CCNc1ccccc1N.Cl
• InChI: InChI=1S/C9H13N3O.ClH/c10-7-3-1-2-4-8(7)12-6-5-9(11)13;/h1-4,12H,5-6,10H2,(H2,11,13);1H
• InChIKey: QEKKOJIKTYKYQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)amino]propanamide hydrochloride
• IUPAC Traditional name: 3-[(2-aminophenyl)amino]propanamide hydrochloride
• Synonyms: 3-[(2-aminophenyl)amino]propanamide hydrochloride

Database IDs

• MDL Number: MFCD17167163
• PubChem SID: 164325776
• PubChem CID: 50988641

CALCULATED PROPERTIES

• Molar Refractivity: 53.5584 cm^3
• Polarizability: 19.343773 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.781967
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.60142434
• LogD (pH = 7.4): -0.47669587
• Log P: -0.47484857

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.609

Product Information

• Purity: 95%