N-(3-amino-2-methylphenyl)-2-methylbutanamide

• ChemBase ID: 308420
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N(C(=O)C(CC)C)c1c(c(N)ccc1)C
• Canonical SMILES: CCC(C(=O)Nc1cccc(c1C)N)C
• InChI: InChI=1S/C12H18N2O/c1-4-8(2)12(15)14-11-7-5-6-10(13)9(11)3/h5-8H,4,13H2,1-3H3,(H,14,15)
• InChIKey: HXKFTQFVVHJBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)-2-methylbutanamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)-2-methylbutanamide
• Synonyms: N-(3-amino-2-methylphenyl)-2-methylbutanamide

Database IDs

• CAS Number: 946768-76-9
• MDL Number: MFCD09738789

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5709543
• LogD (pH = 7.4): 2.5833817
• Log P: 2.5835423
• Molar Refractivity: 64.465 cm^3
• Polarizability: 23.638126 Å^3
• Polar Surface Area: 55.12 Å^2