1-[3-(aminomethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 307143
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)C)CC(CN)CCC1
• Canonical SMILES: NCC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C8H16N2O/c1-7(11)10-4-2-3-8(5-9)6-10/h8H,2-6,9H2,1H3
• InChIKey: UWOMLUIOZZSCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(aminomethyl)piperidin-1-yl]ethanone
• Synonyms: 1-(1-acetylpiperidin-3-yl)methanamine

Database IDs

• CAS Number: 915922-81-5
• MDL Number: MFCD08059853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8789108
• LogD (pH = 7.4): -3.1657112
• Log P: -0.86960095
• Molar Refractivity: 44.3603 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 46.33 Å^2