2-(1-methylpiperidin-4-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55861
• Molecular Formular: C8H20Cl2N2
• Molecular Mass: 215.1638
• Monoisotopic Mass: 214.10035401
• SMILES: C1N(CCC(C1)CCN)C.Cl.Cl
• Canonical SMILES: NCCC1CCN(CC1)C.Cl.Cl
• InChI: InChI=1S/C8H18N2.2ClH/c1-10-6-3-8(2-5-9)4-7-10;;/h8H,2-7,9H2,1H3;2*1H
• InChIKey: XWWWLCXJGBLENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpiperidin-4-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1-methylpiperidin-4-yl)ethanamine dihydrochloride
• Synonyms: [2-(1-Methylpiperidin-4-yl)ethyl]amine dihydrochloride

Database IDs

• CAS Number: 20845-38-9
• MDL Number: MFCD09455608
• PubChem SID: 162060624
• PubChem CID: 17221504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -6.140802
• LogD (pH = 7.4): -4.328715
• Log P: 0.22856295
• Molar Refractivity: 44.8659 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false