N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine trihydrochloride

• ChemBase ID: 24014
• Molecular Formular: C10H26Cl3N3
• Molecular Mass: 294.69254
• Monoisotopic Mass: 293.11923089
• SMILES: C1(N(CCN(C)C)C)CCNCC1.Cl.Cl.Cl
• Canonical SMILES: CN(C1CCNCC1)CCN(C)C.Cl.Cl.Cl
• InChI: InChI=1S/C10H23N3.3ClH/c1-12(2)8-9-13(3)10-4-6-11-7-5-10;;;/h10-11H,4-9H2,1-3H3;3*1H
• InChIKey: XOPAEEIXXVZJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine trihydrochloride
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-methylpiperidin-4-amine trihydrochloride
• Synonyms: N,N,N′-Trimethyl-N′-piperidin-4-ylethane-1,2-diamine trihydrochloride; N,N,N'-Trimethyl-N'-piperidin-4-yl-ethane-1,2-diamine trihydrochloride

Database IDs

• MDL Number: MFCD08689423
• PubChem SID: 160987321
• PubChem CID: 46735931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.6316733
• LogD (pH = 7.4): -4.554184
• Log P: -0.14742783
• Molar Refractivity: 58.1636 cm^3
• Polarizability: 23.024387 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H26Cl3N3

DETAILS

Sigma Aldrich - CBR00605

Other Notes
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Legal Information
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