N-benzyl-4-(hydroxymethyl)-N-(propan-2-yl)benzamide

• ChemBase ID: 300628
• Molecular Formular: C18H21NO2
• Molecular Mass: 283.36484
• Monoisotopic Mass: 283.15722892
• SMILES: CC(C)N(Cc1ccccc1)C(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(C(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H21NO2/c1-14(2)19(12-15-6-4-3-5-7-15)18(21)17-10-8-16(13-20)9-11-17/h3-11,14,20H,12-13H2,1-2H3
• InChIKey: HENRADUPYNDCFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-(hydroxymethyl)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-benzyl-4-(hydroxymethyl)-N-isopropylbenzamide
• Synonyms: N-Benzyl-N-isopropyl-4-methoxybenzamide

Database IDs

• CAS Number: 349091-96-9
• MDL Number: MFCD00541072

CALCULATED PROPERTIES

• Acid pKa: 14.890805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0017445
• LogD (pH = 7.4): 3.0017445
• Log P: 3.0017445
• Molar Refractivity: 85.5257 cm^3
• Polarizability: 32.58063 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• 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%