4-[methyl(propan-2-yl)amino]butan-2-one

• ChemBase ID: 270331
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: N(CCC(=O)C)(C(C)C)C
• Canonical SMILES: CC(=O)CCN(C(C)C)C
• InChI: InChI=1S/C8H17NO/c1-7(2)9(4)6-5-8(3)10/h7H,5-6H2,1-4H3
• InChIKey: JRSKFKZAKLAAMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[methyl(propan-2-yl)amino]butan-2-one
• IUPAC Traditional name: 4-[isopropyl(methyl)amino]butan-2-one
• Synonyms: 4-[methyl(propan-2-yl)amino]butan-2-one

Database IDs

• MDL Number: MFCD11190951
• PubChem SID: 164326241
• PubChem CID: 28948804

CALCULATED PROPERTIES

• Acid pKa: 18.328302
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2376208
• LogD (pH = 7.4): -0.69101626
• Log P: 1.0081741
• Molar Refractivity: 43.4906 cm^3
• Polarizability: 17.06628 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.049

Product Information

• Purity: 95%