1-(diethylamino)pentan-3-one

• ChemBase ID: 80363
• Molecular Formular: C9H19NO
• Molecular Mass: 157.25326
• Monoisotopic Mass: 157.14666423
• SMILES: O=C(CCN(CC)CC)CC
• Canonical SMILES: CCN(CCC(=O)CC)CC
• InChI: InChI=1S/C9H19NO/c1-4-9(11)7-8-10(5-2)6-3/h4-8H2,1-3H3
• InChIKey: FBPWCCUPYWUNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diethylamino)pentan-3-one
• IUPAC Traditional name: 1-(diethylamino)pentan-3-one
• Synonyms: 1-(diethylamino)pentan-3-one

Database IDs

• MDL Number: MFCD00039920
• PubChem SID: 162067483
• PubChem CID: 256076

CALCULATED PROPERTIES

• Acid pKa: 18.28041
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5930018
• LogD (pH = 7.4): -0.041940607
• Log P: 1.6489428
• Molar Refractivity: 48.4473 cm^3
• Polarizability: 18.9108 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true