4-(hydroxymethyl)-N,N-bis(2-methylpropyl)benzamide

• ChemBase ID: 300704
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: CC(C)CN(CC(C)C)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(CC(C)C)CC(C)C
• InChI: InChI=1S/C16H25NO2/c1-12(2)9-17(10-13(3)4)16(19)15-7-5-14(11-18)6-8-15/h5-8,12-13,18H,9-11H2,1-4H3
• InChIKey: UCRJRYMLJAIHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N,N-bis(2-methylpropyl)benzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N,N-bis(2-methylpropyl)benzamide
• Synonyms: N,N-Diisobutyl-4-methoxybenzamide

Database IDs

• CAS Number: 549495-32-1
• MDL Number: MFCD01011473

CALCULATED PROPERTIES

• Acid pKa: 14.89146
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9924946
• LogD (pH = 7.4): 2.9924948
• Log P: 2.9924948
• Molar Refractivity: 79.2341 cm^3
• Polarizability: 30.347097 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• 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%