4-amino-4-methylpentan-2-one

• ChemBase ID: 304926
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: CC(=O)CC(C)(C)N
• Canonical SMILES: CC(=O)CC(N)(C)C
• InChI: InChI=1S/C6H13NO/c1-5(8)4-6(2,3)7/h4,7H2,1-3H3
• InChIKey: CQTRUFMMCCOKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-methylpentan-2-one
• IUPAC Traditional name: diacetonamine
• Synonyms: 4-Amino-4-methyl-2-pentanone; Diacetonamine

Database IDs

• CAS Number: 625-04-7

CALCULATED PROPERTIES

• Acid pKa: 18.748894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9058213
• LogD (pH = 7.4): -2.4353135
• Log P: 0.116314396
• Molar Refractivity: 33.3109 cm^3
• Polarizability: 13.379135 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder