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

• ChemBase ID: 49853
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(Nc1cc(ccc1)C)C(N)C.Cl
• Canonical SMILES: O=C(C(N)C)Nc1cccc(c1)C.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-7-4-3-5-9(6-7)12-10(13)8(2)11;/h3-6,8H,11H2,1-2H3,(H,12,13);1H
• InChIKey: YEFMAQWHVFENBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562725
• PubChem SID: 162054616
• PubChem CID: 56832197

CALCULATED PROPERTIES

• Acid pKa: 13.399733
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1847394
• LogD (pH = 7.4): 0.48395658
• Log P: 1.369012
• Molar Refractivity: 53.8158 cm^3
• Polarizability: 20.340975 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false