3-bromo-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 75754
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: N(C(C)C)(C(C)C)C(=O)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C13H18BrNO/c1-9(2)15(10(3)4)13(16)11-6-5-7-12(14)8-11/h5-10H,1-4H3
• InChIKey: DBWZQUIZKNKCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: 3-bromo-N,N-diisopropylbenzamide
• Synonyms: 3-Bromo-N,N-diisopropylbenzamide

Database IDs

• CAS Number: 35309-72-9
• MDL Number: MFCD00587757
• PubChem SID: 162040672
• PubChem CID: 4145082

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5867558
• LogD (pH = 7.4): 3.5867567
• Log P: 3.586757
• Molar Refractivity: 70.8874 cm^3
• Polarizability: 26.942812 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant