1-(3-aminopiperidin-1-yl)ethan-1-one

• ChemBase ID: 34038
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: N1(C(=O)C)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C7H14N2O/c1-6(10)9-4-2-3-7(8)5-9/h7H,2-5,8H2,1H3
• InChIKey: IXINAEREEWKDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-aminopiperidin-1-yl)ethanone
• Synonyms: 1-Acetylpiperidin-3-amine; 1-acetyl-3-piperidinamine

Database IDs

• CAS Number: 1018680-22-2
• MDL Number: MFCD09264572
• PubChem SID: 160997345
• PubChem CID: 21482823

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8938026
• LogD (pH = 7.4): -2.892493
• Log P: -0.91435546
• Molar Refractivity: 39.4203 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false