2-[(butan-2-yl)amino]-N-(2,3-dimethylphenyl)acetamide

• ChemBase ID: 255956
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: c1(NC(=O)CNC(CC)C)c(c(ccc1)C)C
• Canonical SMILES: CCC(NCC(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C14H22N2O/c1-5-11(3)15-9-14(17)16-13-8-6-7-10(2)12(13)4/h6-8,11,15H,5,9H2,1-4H3,(H,16,17)
• InChIKey: PGBFKDCLSYFTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(butan-2-yl)amino]-N-(2,3-dimethylphenyl)acetamide
• IUPAC Traditional name: N-(2,3-dimethylphenyl)-2-(sec-butylamino)acetamide
• Synonyms: 2-(sec-butylamino)-N-(2,3-dimethylphenyl)acetamide

Database IDs

• MDL Number: MFCD05263806
• PubChem SID: 164311866
• PubChem CID: 3693102

CALCULATED PROPERTIES

• Acid pKa: 13.656437
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.06940433
• LogD (pH = 7.4): 1.6242075
• Log P: 3.0421548
• Molar Refractivity: 72.8291 cm^3
• Polarizability: 27.640759 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.256

Product Information

• Purity: 95%