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

• ChemBase ID: 48760
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: N1(C(=O)CNC)CCCCC1.Cl
• Canonical SMILES: CNCC(=O)N1CCCCC1.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-9-7-8(11)10-5-3-2-4-6-10;/h9H,2-7H2,1H3;1H
• InChIKey: OELBRVNZGVZXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08060487
• PubChem SID: 162053523
• PubChem CID: 44558608

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2000268
• LogD (pH = 7.4): -1.6485653
• Log P: -0.22411951
• Molar Refractivity: 44.5356 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false