N-(4-bromophenyl)-2-(ethylamino)acetamide hydrochloride

• ChemBase ID: 255330
• Molecular Formular: C10H14BrClN2O
• Molecular Mass: 293.58796
• Monoisotopic Mass: 291.99780276
• SMILES: C(=O)(Nc1ccc(Br)cc1)CNCC.Cl
• Canonical SMILES: CCNCC(=O)Nc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C10H13BrN2O.ClH/c1-2-12-7-10(14)13-9-5-3-8(11)4-6-9;/h3-6,12H,2,7H2,1H3,(H,13,14);1H
• InChIKey: MDHYGNLBYZDBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-2-(ethylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(4-bromophenyl)-2-(ethylamino)acetamide hydrochloride
• Synonyms: N-(4-bromophenyl)-2-(ethylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD09971537
• PubChem SID: 164311240
• PubChem CID: 43810571

CALCULATED PROPERTIES

• Acid pKa: 13.455523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9935939
• LogD (pH = 7.4): 0.66306263
• Log P: 1.8449674
• Molar Refractivity: 61.4267 cm^3
• Polarizability: 23.195044 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%