N-(2-benzylphenyl)-2,2-dimethylpropanamide

• ChemBase ID: 146430
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: CC(C)(C)C(=O)Nc1ccccc1Cc1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C18H21NO/c1-18(2,3)17(20)19-16-12-8-7-11-15(16)13-14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,19,20)
• InChIKey: BDYMLDYIYIGVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-benzylphenyl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-benzylphenyl)-2,2-dimethylpropanamide
• Synonyms: 2′-Benzyl-2,2-dimethylpropionanilide; 2'-苄基-2,2-二甲基丙酰苯胺

Database IDs

• CAS Number: 85864-33-1
• MDL Number: MFCD00075427
• PubChem SID: 162240626; 24861489
• PubChem CID: 736045

CALCULATED PROPERTIES

• Acid pKa: 13.823081
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.102287
• LogD (pH = 7.4): 5.1022863
• Log P: 5.102287
• Molar Refractivity: 84.3606 cm^3
• Polarizability: 32.13346 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: (CH3)3CCONHC6H4CH2C6H5

DETAILS

Sigma Aldrich - 348996

Packaging
1, 5 g in glass bottle