1-(3-aminopropyl)piperidin-2-one

• ChemBase ID: 271037
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)CCCC1)CCCN
• Canonical SMILES: NCCCN1CCCCC1=O
• InChI: InChI=1S/C8H16N2O/c9-5-3-7-10-6-2-1-4-8(10)11/h1-7,9H2
• InChIKey: YAGYGLVHFZFVTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)piperidin-2-one
• IUPAC Traditional name: 1-(3-aminopropyl)piperidin-2-one
• Synonyms: 1-(3-aminopropyl)piperidin-2-one

Database IDs

• MDL Number: MFCD11173700
• PubChem SID: 164326947
• PubChem CID: 17914450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.656909
• LogD (pH = 7.4): -2.9326034
• Log P: -0.6483886
• Molar Refractivity: 44.5708 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0070

Product Information

• Purity: 95%