N-(4-aminophenyl)propanamide hydrochloride

• ChemBase ID: 258990
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(Nc1ccc(N)cc1)CC.Cl
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)N.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-2-9(12)11-8-5-3-7(10)4-6-8;/h3-6H,2,10H2,1H3,(H,11,12);1H
• InChIKey: BSVGWBAIDDHUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)propanamide hydrochloride
• IUPAC Traditional name: N-(4-aminophenyl)propanamide hydrochloride
• Synonyms: N-(4-aminophenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD11857905
• PubChem SID: 164314900
• PubChem CID: 42917403

CALCULATED PROPERTIES

• Acid pKa: 15.933915
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0671815
• LogD (pH = 7.4): 1.082369
• Log P: 1.082566
• Molar Refractivity: 50.2483 cm^3
• Polarizability: 18.186174 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%