N-cyclohexyl-4-(hydroxymethyl)-N-methylbenzamide

• ChemBase ID: 300773
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: CN(C1CCCCC1)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C15H21NO2/c1-16(14-5-3-2-4-6-14)15(18)13-9-7-12(11-17)8-10-13/h7-10,14,17H,2-6,11H2,1H3
• InChIKey: LRWBGAUYYVDKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-4-(hydroxymethyl)-N-methylbenzamide
• IUPAC Traditional name: N-cyclohexyl-4-(hydroxymethyl)-N-methylbenzamide
• Synonyms: N-Cyclohexyl-4-methoxy-N-methylbenzamide

Database IDs

• MDL Number: MFCD00783644

CALCULATED PROPERTIES

• Acid pKa: 14.891501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3031588
• LogD (pH = 7.4): 2.303159
• Log P: 2.303159
• Molar Refractivity: 72.7599 cm^3
• Polarizability: 27.773977 Å^3
• Polar Surface Area: 40.54 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%