N-(4-amino-2-methylphenyl)butanamide

• ChemBase ID: 23036
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: N(c1c(cc(N)cc1)C)C(=O)CCC
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1C)N
• InChI: InChI=1S/C11H16N2O/c1-3-4-11(14)13-10-6-5-9(12)7-8(10)2/h5-7H,3-4,12H2,1-2H3,(H,13,14)
• InChIKey: NIJBYCUGXOSOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)butanamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)butanamide
• Synonyms: N-(4-Amino-2-methylphenyl)butanamide

Database IDs

• CAS Number: 769928-20-3
• MDL Number: MFCD03906870
• PubChem SID: 160986343
• PubChem CID: 960645

CALCULATED PROPERTIES

• Acid pKa: 16.239525
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0136764
• LogD (pH = 7.4): 2.0402071
• Log P: 2.0405562
• Molar Refractivity: 59.8905 cm^3
• Polarizability: 21.793873 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