1-(2-ethylpiperidin-1-yl)-2-(methylamino)ethan-1-one hydrochloride

• ChemBase ID: 48776
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: N1(C(=O)CNC)C(CC)CCCC1.Cl
• Canonical SMILES: CNCC(=O)N1CCCCC1CC.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-3-9-6-4-5-7-12(9)10(13)8-11-2;/h9,11H,3-8H2,1-2H3;1H
• InChIKey: MAFUIBKEOFYLEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylpiperidin-1-yl)-2-(methylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(2-ethylpiperidin-1-yl)-2-(methylamino)ethanone hydrochloride
• Synonyms: 1-(2-Ethyl-1-piperidinyl)-2-(methylamino)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13562031
• PubChem SID: 162053539
• PubChem CID: 53407946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2607262
• LogD (pH = 7.4): -0.7090477
• Log P: 0.7149779
• Molar Refractivity: 53.4784 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false