N-(2-bromophenyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 233308
• Molecular Formular: C9H12BrClN2O
• Molecular Mass: 279.56138
• Monoisotopic Mass: 277.98215269
• SMILES: N(c1c(Br)cccc1)C(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1ccccc1Br.Cl
• InChI: InChI=1S/C9H11BrN2O.ClH/c1-11-6-9(13)12-8-5-3-2-4-7(8)10;/h2-5,11H,6H2,1H3,(H,12,13);1H
• InChIKey: GACFLVMJECNIIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07286699
• PubChem SID: 164289218
• PubChem CID: 16244721

CALCULATED PROPERTIES

• Acid pKa: 12.426967
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2760493
• LogD (pH = 7.4): 0.41363004
• Log P: 1.4881594
• Molar Refractivity: 56.6781 cm^3
• Polarizability: 21.381489 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.832

Product Information

• Purity: 95%
• Salt Data: HCl