[2-(piperidin-3-yl)ethyl]bis(prop-2-en-1-yl)amine dihydrochloride

• ChemBase ID: 48100
• Molecular Formular: C13H26Cl2N2
• Molecular Mass: 281.26494
• Monoisotopic Mass: 280.1473042
• SMILES: N1CC(CCN(CC=C)CC=C)CCC1.Cl.Cl
• Canonical SMILES: C=CCN(CCC1CCCNC1)CC=C.Cl.Cl
• InChI: InChI=1S/C13H24N2.2ClH/c1-3-9-15(10-4-2)11-7-13-6-5-8-14-12-13;;/h3-4,13-14H,1-2,5-12H2;2*1H
• InChIKey: STTAOISTMGEETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperidin-3-yl)ethyl]bis(prop-2-en-1-yl)amine dihydrochloride
• IUPAC Traditional name: [2-(piperidin-3-yl)ethyl]bis(prop-2-en-1-yl)amine dihydrochloride
• Synonyms: N-Allyl-N-[2-(3-piperidinyl)ethyl]-2-propen-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD13561642
• PubChem SID: 162052863
• PubChem CID: 53410816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.250967
• LogD (pH = 7.4): -2.2992663
• Log P: 2.2015967
• Molar Refractivity: 67.8889 cm^3
• Polarizability: 26.580679 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false