1-[4-(2-aminoethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 237081
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)C)CCC(CC1)CCN
• Canonical SMILES: NCCC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C9H18N2O/c1-8(12)11-6-3-9(2-5-10)4-7-11/h9H,2-7,10H2,1H3
• InChIKey: KCVCXSGVHBGIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-aminoethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(2-aminoethyl)piperidin-1-yl]ethanone
• Synonyms: 1-[4-(2-aminoethyl)piperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD18820702
• PubChem SID: 164292991
• PubChem CID: 19697699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.568359
• LogD (pH = 7.4): -3.143579
• Log P: -0.54454273
• Molar Refractivity: 49.1371 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.858

Product Information

• Purity: 95%