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

• ChemBase ID: 45461
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: c1(c(NC(=O)CC(C)C)cccc1N)C
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1C)N)C
• InChI: InChI=1S/C12H18N2O/c1-8(2)7-12(15)14-11-6-4-5-10(13)9(11)3/h4-6,8H,7,13H2,1-3H3,(H,14,15)
• InChIKey: WTJRQPZPPXOYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 926237-37-8
• MDL Number: MFCD09043574
• PubChem SID: 162050224
• PubChem CID: 16771276

CALCULATED PROPERTIES

• Acid pKa: 14.283122
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3149621
• LogD (pH = 7.4): 2.327414
• Log P: 2.3275752
• Molar Refractivity: 64.4391 cm^3
• Polarizability: 23.638151 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