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

• ChemBase ID: 22935
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(c(NC(=O)CCC)cccc1N)C
• Canonical SMILES: Cc1c(NC(=O)CCC)cccc1N
• InChI: InChI=1S/C11H16N2O/c1-3-5-11(14)13-10-7-4-6-9(12)8(10)2/h4,6-7H,3,5,12H2,1-2H3,(H,13,14)
• InChIKey: VPMRTJWYEAOSPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09805380
• PubChem SID: 160986242
• PubChem CID: 17607863

CALCULATED PROPERTIES

• Acid pKa: 14.296261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0283408
• LogD (pH = 7.4): 2.0404
• Log P: 2.0405562
• Molar Refractivity: 59.8905 cm^3
• Polarizability: 21.794943 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 0.791

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%