3-amino-N-(2-chloro-4-methylphenyl)propanamide hydrochloride

• ChemBase ID: 269001
• Molecular Formular: C10H14Cl2N2O
• Molecular Mass: 249.13696
• Monoisotopic Mass: 248.04831844
• SMILES: N(c1c(cc(cc1)C)Cl)C(=O)CCN.Cl
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1Cl)C.Cl
• InChI: InChI=1S/C10H13ClN2O.ClH/c1-7-2-3-9(8(11)6-7)13-10(14)4-5-12;/h2-3,6H,4-5,12H2,1H3,(H,13,14);1H
• InChIKey: ANFJWQDUSCZMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-chloro-4-methylphenyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(2-chloro-4-methylphenyl)propanamide hydrochloride
• Synonyms: 3-amino-N-(2-chloro-4-methylphenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD16817466
• PubChem SID: 164324911
• PubChem CID: 50988154

CALCULATED PROPERTIES

• Acid pKa: 12.888535
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2927186
• LogD (pH = 7.4): -0.06988391
• Log P: 1.6413051
• Molar Refractivity: 58.8261 cm^3
• Polarizability: 22.222736 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%