N-[3-(2-bromoacetamido)phenyl]hexanamide

• ChemBase ID: 32395
• Molecular Formular: C14H19BrN2O2
• Molecular Mass: 327.21686
• Monoisotopic Mass: 326.06298986
• SMILES: C(=O)(Nc1cc(NC(=O)CCCCC)ccc1)CBr
• Canonical SMILES: CCCCCC(=O)Nc1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C14H19BrN2O2/c1-2-3-4-8-13(18)16-11-6-5-7-12(9-11)17-14(19)10-15/h5-7,9H,2-4,8,10H2,1H3,(H,16,18)(H,17,19)
• InChIKey: WTWBFHIFDZAMCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-bromoacetamido)phenyl]hexanamide
• IUPAC Traditional name: N-[3-(2-bromoacetamido)phenyl]hexanamide
• Synonyms: N-{3-[(2-Bromoacetyl)amino]phenyl}hexanamide

Database IDs

• MDL Number: MFCD12026666
• PubChem SID: 160995702
• PubChem CID: 46736711

CALCULATED PROPERTIES

• Acid pKa: 13.295912
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2057474
• LogD (pH = 7.4): 3.205747
• Log P: 3.2057474
• Molar Refractivity: 81.9506 cm^3
• Polarizability: 30.16145 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false