dimethyl[2-(piperidin-3-yl)ethyl]amine dihydrochloride

• ChemBase ID: 48091
• Molecular Formular: C9H22Cl2N2
• Molecular Mass: 229.19038
• Monoisotopic Mass: 228.11600407
• SMILES: N1CC(CCN(C)C)CCC1.Cl.Cl
• Canonical SMILES: CN(CCC1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C9H20N2.2ClH/c1-11(2)7-5-9-4-3-6-10-8-9;;/h9-10H,3-8H2,1-2H3;2*1H
• InChIKey: ZXULICJZKAKIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-(piperidin-3-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: dimethyl[2-(piperidin-3-yl)ethyl]amine dihydrochloride
• Synonyms: N,N-Dimethyl-2-(3-piperidinyl)-1-ethanamine dihydrochloride; N,N-Dimethyl-2-piperidin-3-ylethanamine dihydrochloride

Database IDs

• MDL Number: MFCD13561633
• PubChem SID: 162052854
• PubChem CID: 50944366

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.9230747
• LogD (pH = 7.4): -4.4289093
• Log P: 0.73909706
• Molar Refractivity: 49.5635 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H22Cl2N2

DETAILS

Sigma Aldrich - CBR00695

Other Notes
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Legal Information
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