N-(3-amino-2,4,6-trimethylphenyl)acetamide

• ChemBase ID: 17727
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(c(c(c(cc1C)C)N)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1c(C)cc(c(c1C)N)C
• InChI: InChI=1S/C11H16N2O/c1-6-5-7(2)11(13-9(4)14)8(3)10(6)12/h5H,12H2,1-4H3,(H,13,14)
• InChIKey: SAVHIGLMEWIISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2,4,6-trimethylphenyl)acetamide
• IUPAC Traditional name: N-(3-amino-2,4,6-trimethylphenyl)acetamide
• Synonyms: N-(3-Amino-2,4,6-trimethyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD05855327
• PubChem SID: 160981034
• PubChem CID: 1506608

CALCULATED PROPERTIES

• Acid pKa: 15.010892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9027716
• LogD (pH = 7.4): 1.922043
• Log P: 1.9222944
• Molar Refractivity: 60.745 cm^3
• Polarizability: 21.639006 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false