1-(4-aminopiperidin-1-yl)-2-ethylbutan-1-one

• ChemBase ID: 260781
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: N1(C(=O)C(CC)CC)CCC(CC1)N
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)N)CC
• InChI: InChI=1S/C11H22N2O/c1-3-9(4-2)11(14)13-7-5-10(12)6-8-13/h9-10H,3-8,12H2,1-2H3
• InChIKey: WCWNHWJGSIEEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminopiperidin-1-yl)-2-ethylbutan-1-one
• IUPAC Traditional name: 1-(4-aminopiperidin-1-yl)-2-ethylbutan-1-one
• Synonyms: 1-(4-aminopiperidin-1-yl)-2-ethylbutan-1-one

Database IDs

• MDL Number: MFCD09814685
• PubChem SID: 164316691
• PubChem CID: 20117980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2569299
• LogD (pH = 7.4): -1.6879921
• Log P: 0.76090103
• Molar Refractivity: 58.0445 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.11

Product Information

• Purity: 95%