N,N-dicyclohexyl-4-(hydroxymethyl)benzamide

• ChemBase ID: 300799
• Molecular Formular: C20H29NO2
• Molecular Mass: 315.44976
• Monoisotopic Mass: 315.21982917
• SMILES: c1cc(ccc1CO)C(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C20H29NO2/c22-15-16-11-13-17(14-12-16)20(23)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h11-14,18-19,22H,1-10,15H2
• InChIKey: KQPJGUNHUHJRPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dicyclohexyl-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N,N-dicyclohexyl-4-(hydroxymethyl)benzamide
• Synonyms: N,N-Dicyclohexyl-4-methoxybenzamide

Database IDs

• CAS Number: 129721-53-5
• MDL Number: MFCD00554103

CALCULATED PROPERTIES

• Acid pKa: 14.890871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1024294
• LogD (pH = 7.4): 4.1024294
• Log P: 4.1024294
• Molar Refractivity: 93.7741 cm^3
• Polarizability: 36.257122 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• 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%