butyl(methyl)[2-(piperidin-4-yl)ethyl]amine dihydrochloride

• ChemBase ID: 48126
• Molecular Formular: C12H28Cl2N2
• Molecular Mass: 271.27012
• Monoisotopic Mass: 270.16295427
• SMILES: N1CCC(CCN(CCCC)C)CC1.Cl.Cl
• Canonical SMILES: CCCCN(CCC1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C12H26N2.2ClH/c1-3-4-10-14(2)11-7-12-5-8-13-9-6-12;;/h12-13H,3-11H2,1-2H3;2*1H
• InChIKey: JCUCTSWQFCTQPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl(methyl)[2-(piperidin-4-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: butyl(methyl)[2-(piperidin-4-yl)ethyl]amine dihydrochloride
• Synonyms: N-Methyl-N-[2-(4-piperidinyl)ethyl]-1-butanamine dihydrochloride

Database IDs

• MDL Number: MFCD13561666
• PubChem SID: 162052889
• PubChem CID: 56831691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.725253
• LogD (pH = 7.4): -3.571187
• Log P: 1.9850423
• Molar Refractivity: 63.5141 cm^3
• Polarizability: 25.197851 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false