2-(3-bromophenyl)-2-(methylamino)acetamide

• ChemBase ID: 246625
• Molecular Formular: C9H11BrN2O
• Molecular Mass: 243.10044
• Monoisotopic Mass: 242.00547498
• SMILES: C(=O)(C(c1cc(Br)ccc1)NC)N
• Canonical SMILES: CNC(c1cccc(c1)Br)C(=O)N
• InChI: InChI=1S/C9H11BrN2O/c1-12-8(9(11)13)6-3-2-4-7(10)5-6/h2-5,8,12H,1H3,(H2,11,13)
• InChIKey: YYIDBXQVSDIOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2-(methylamino)acetamide
• IUPAC Traditional name: 2-(3-bromophenyl)-2-(methylamino)acetamide
• Synonyms: 2-(3-bromophenyl)-2-(methylamino)acetamide

Database IDs

• MDL Number: MFCD12151241
• PubChem SID: 164302535
• PubChem CID: 60797148

CALCULATED PROPERTIES

• Acid pKa: 14.88404
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3033031
• LogD (pH = 7.4): 0.43108925
• Log P: 1.1833442
• Molar Refractivity: 54.5809 cm^3
• Polarizability: 21.383373 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%