(piperidin-4-ylmethyl)bis(prop-2-en-1-yl)amine dihydrochloride

• ChemBase ID: 47959
• Molecular Formular: C12H24Cl2N2
• Molecular Mass: 267.23836
• Monoisotopic Mass: 266.13165414
• SMILES: N1CCC(CN(CC=C)CC=C)CC1.Cl.Cl
• Canonical SMILES: C=CCN(CC1CCNCC1)CC=C.Cl.Cl
• InChI: InChI=1S/C12H22N2.2ClH/c1-3-9-14(10-4-2)11-12-5-7-13-8-6-12;;/h3-4,12-13H,1-2,5-11H2;2*1H
• InChIKey: ODNSMZRAOQIUFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (piperidin-4-ylmethyl)bis(prop-2-en-1-yl)amine dihydrochloride
• IUPAC Traditional name: (piperidin-4-ylmethyl)bis(prop-2-en-1-yl)amine dihydrochloride
• Synonyms: N-Allyl-N-(4-piperidinylmethyl)-2-propen-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD13561517
• PubChem SID: 162052722
• PubChem CID: 56831561

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.794509
• LogD (pH = 7.4): -2.8980105
• Log P: 1.7570281
• Molar Refractivity: 63.2879 cm^3
• Polarizability: 24.733665 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