N-(3-aminophenyl)acetamide hydrochloride

• ChemBase ID: 75230
• Molecular Formular: C8H11ClN2O
• Molecular Mass: 186.63874
• Monoisotopic Mass: 186.05599066
• SMILES: Nc1cc(ccc1)NC(=O)C.Cl
• Canonical SMILES: CC(=O)Nc1cccc(c1)N.Cl
• InChI: InChI=1S/C8H10N2O.ClH/c1-6(11)10-8-4-2-3-7(9)5-8;/h2-5H,9H2,1H3,(H,10,11);1H
• InChIKey: NALDFXSDXQXFPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)acetamide hydrochloride
• IUPAC Traditional name: acetamide, N-(3-aminophenyl)- hydrochloride
• Synonyms: N-Acetyl-m-phenylenediamine hydrochloride; N-(3-aminophenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD00043828
• PubChem SID: 162040148
• PubChem CID: 458805

CALCULATED PROPERTIES

• Acid pKa: 14.296394
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36871487
• LogD (pH = 7.4): 0.38185996
• Log P: 0.38203022
• Molar Refractivity: 45.6214 cm^3
• Polarizability: 16.34613 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%