N-(4-bromo-2-methylphenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 234455
• Molecular Formular: C10H14BrClN2O
• Molecular Mass: 293.58796
• Monoisotopic Mass: 291.99780276
• SMILES: N(c1c(cc(cc1)Br)C)C(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccc(cc1C)Br.Cl
• InChI: InChI=1S/C10H13BrN2O.ClH/c1-7-5-8(11)3-4-9(7)13-10(14)6-12-2;/h3-5,12H,6H2,1-2H3,(H,13,14);1H
• InChIKey: SWBKIPBIFURXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-methylphenyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(4-bromo-2-methylphenyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(4-bromo-2-methylphenyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07287584
• PubChem SID: 164290365
• PubChem CID: 16242975

CALCULATED PROPERTIES

• Acid pKa: 13.587879
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7914676
• LogD (pH = 7.4): 0.8868923
• Log P: 2.0015807
• Molar Refractivity: 61.7193 cm^3
• Polarizability: 23.12395 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.561

Product Information

• Purity: 95%
• Salt Data: HCl