4-tert-butyl-N-methoxy-N-methylbenzamide

• ChemBase ID: 44115
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(N(OC)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: CON(C(=O)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C13H19NO2/c1-13(2,3)11-8-6-10(7-9-11)12(15)14(4)16-5/h6-9H,1-5H3
• InChIKey: XXLVUAPKIAQHFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-methoxy-N-methylbenzamide
• IUPAC Traditional name: 4-tert-butyl-N-methoxy-N-methylbenzamide
• Synonyms: 4-(tert-Butyl)-N-methoxy-N-methylbenzenecarboxamide; 4-(tert-Butyl)-N-methoxy-N-methylbenzamide

Database IDs

• CAS Number: 208188-23-2
• MDL Number: MFCD06662541
• PubChem SID: 162048878
• PubChem CID: 2987088

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9673975
• LogD (pH = 7.4): 2.9673975
• Log P: 2.9673975
• Molar Refractivity: 64.9459 cm^3
• Polarizability: 24.816736 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%