5-amino-1-(propan-2-yl)piperidin-2-one

• ChemBase ID: 265113
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)CCC(C1)N)C(C)C
• Canonical SMILES: CC(N1CC(N)CCC1=O)C
• InChI: InChI=1S/C8H16N2O/c1-6(2)10-5-7(9)3-4-8(10)11/h6-7H,3-5,9H2,1-2H3
• InChIKey: PYYGTGLZDNQCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-(propan-2-yl)piperidin-2-one
• IUPAC Traditional name: 5-amino-1-isopropylpiperidin-2-one
• Synonyms: 5-amino-1-(propan-2-yl)piperidin-2-one

Database IDs

• MDL Number: MFCD19982328
• PubChem SID: 164321023
• PubChem CID: 54592545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2976315
• LogD (pH = 7.4): -2.2857585
• Log P: -0.319767
• Molar Refractivity: 43.942 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.025

Product Information

• Purity: 95%