3-amino-N-tert-butyl-2-methylbenzamide

• ChemBase ID: 311426
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(c1c(c(N)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(c1cccc(c1C)N)NC(C)(C)C
• InChI: InChI=1S/C12H18N2O/c1-8-9(6-5-7-10(8)13)11(15)14-12(2,3)4/h5-7H,13H2,1-4H3,(H,14,15)
• InChIKey: IXEWVCCLFLNMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-tert-butyl-2-methylbenzamide
• IUPAC Traditional name: 3-amino-N-tert-butyl-2-methylbenzamide
• Synonyms: 3-amino-N-(tert-butyl)-2-methylbenzamide

Database IDs

• CAS Number: 905234-93-7
• MDL Number: MFCD02031557

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7831515
• LogD (pH = 7.4): 1.785981
• Log P: 1.7860173
• Molar Refractivity: 63.5803 cm^3
• Polarizability: 23.429993 Å^3
• Polar Surface Area: 55.12 Å^2