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

• ChemBase ID: 301116
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: Cc1cccc(c1)C(=O)N(C(C)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C14H21NO/c1-10(2)15(11(3)4)14(16)13-8-6-7-12(5)9-13/h6-11H,1-5H3
• InChIKey: WPFBQNDWEOVSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: N,N-diisopropyl-3-methylbenzamide
• Synonyms: N,N-Diisopropyl-3-methylbenzamide

Database IDs

• CAS Number: 5448-36-2
• MDL Number: MFCD00587389

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3314254
• LogD (pH = 7.4): 3.3314257
• Log P: 3.3314257
• Molar Refractivity: 68.3058 cm^3
• Polarizability: 25.98434 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%