N-(2-bromophenyl)-2-[(furan-2-ylmethyl)amino]acetamide

• ChemBase ID: 255916
• Molecular Formular: C13H13BrN2O2
• Molecular Mass: 309.15852
• Monoisotopic Mass: 308.01603967
• SMILES: N(c1c(Br)cccc1)C(=O)CNCc1occc1
• Canonical SMILES: O=C(Nc1ccccc1Br)CNCc1ccco1
• InChI: InChI=1S/C13H13BrN2O2/c14-11-5-1-2-6-12(11)16-13(17)9-15-8-10-4-3-7-18-10/h1-7,15H,8-9H2,(H,16,17)
• InChIKey: KRRQLEJEJLTINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-2-[(furan-2-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-(2-bromophenyl)-2-[(furan-2-ylmethyl)amino]acetamide
• Synonyms: N-(2-bromophenyl)-2-[(furan-2-ylmethyl)amino]acetamide

Database IDs

• MDL Number: MFCD04635824
• PubChem SID: 164311826
• PubChem CID: 2452076

CALCULATED PROPERTIES

• Acid pKa: 12.425563
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8111236
• LogD (pH = 7.4): 2.14008
• Log P: 2.2728791
• Molar Refractivity: 73.6816 cm^3
• Polarizability: 27.841167 Å^3
• Polar Surface Area: 54.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.889

Product Information

• Purity: 95%