1-[4-(aminomethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 270863
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)C)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C8H16N2O/c1-7(11)10-4-2-8(6-9)3-5-10/h8H,2-6,9H2,1H3
• InChIKey: NHULDSLAXOHLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(aminomethyl)piperidin-1-yl]ethanone
• Synonyms: 1-(1-acetylpiperidin-4-yl)methanamine; 1-[4-(aminomethyl)piperidin-1-yl]ethan-1-one

Database IDs

• CAS Number: 77445-06-8
• MDL Number: MFCD06212924
• PubChem SID: 164326773
• PubChem CID: 12687022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.926723
• LogD (pH = 7.4): -3.3142347
• Log P: -0.91115767
• Molar Refractivity: 44.4591 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): -1.387

Product Information

• Purity: 95%