N-(3-amino-4-methylphenyl)-3-methylbutanamide

• ChemBase ID: 45463
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(Nc1cc(c(cc1)C)N)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccc(c(c1)N)C)C
• InChI: InChI=1S/C12H18N2O/c1-8(2)6-12(15)14-10-5-4-9(3)11(13)7-10/h4-5,7-8H,6,13H2,1-3H3,(H,14,15)
• InChIKey: BKALDVATHWWULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-3-methylbutanamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-3-methylbutanamide
• Synonyms: N-(3-Amino-4-methylphenyl)-3-methylbutanamide

Database IDs

• CAS Number: 946769-33-1
• MDL Number: MFCD09950255
• PubChem SID: 162050226
• PubChem CID: 17607919

CALCULATED PROPERTIES

• Acid pKa: 14.48414
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3175664
• LogD (pH = 7.4): 2.3274477
• Log P: 2.3275752
• Molar Refractivity: 64.4391 cm^3
• Polarizability: 23.637238 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false