2-bromo-N-(2,3-dihydro-1H-inden-5-yl)-3-methylbutanamide

• ChemBase ID: 254258
• Molecular Formular: C14H18BrNO
• Molecular Mass: 296.20282
• Monoisotopic Mass: 295.0571762
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)Nc1ccc2c(c1)CCC2)Br)C
• InChI: InChI=1S/C14H18BrNO/c1-9(2)13(15)14(17)16-12-7-6-10-4-3-5-11(10)8-12/h6-9,13H,3-5H2,1-2H3,(H,16,17)
• InChIKey: KMAGDRPNUCRDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,3-dihydro-1H-inden-5-yl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(2,3-dihydro-1H-inden-5-yl)-3-methylbutanamide
• Synonyms: 2-bromo-N-(2,3-dihydro-1H-inden-5-yl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD09932915
• PubChem SID: 164310168
• PubChem CID: 24694424

CALCULATED PROPERTIES

• Acid pKa: 13.79096
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3977404
• LogD (pH = 7.4): 4.39774
• Log P: 4.3977404
• Molar Refractivity: 75.0284 cm^3
• Polarizability: 28.018808 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 4.384

Product Information

• Purity: 95%