N-(5-amino-2-methylphenyl)butanamide

• ChemBase ID: 22725
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(NC(=O)CCC)cc(N)ccc1C
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCC)N
• InChI: InChI=1S/C11H16N2O/c1-3-4-11(14)13-10-7-9(12)6-5-8(10)2/h5-7H,3-4,12H2,1-2H3,(H,13,14)
• InChIKey: ZJTNDVGGKGSTIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)butanamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)butanamide
• Synonyms: N-(5-Amino-2-methylphenyl)butanamide

Database IDs

• MDL Number: MFCD09815142
• PubChem SID: 160986032
• PubChem CID: 17607870

CALCULATED PROPERTIES

• Acid pKa: 14.241089
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0022292
• LogD (pH = 7.4): 2.0400517
• Log P: 2.0405562
• Molar Refractivity: 59.8905 cm^3
• Polarizability: 21.794086 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