[3-(piperazin-1-yl)propyl]bis(prop-2-en-1-yl)amine

• ChemBase ID: 91295
• Molecular Formular: C13H25N3
• Molecular Mass: 223.3577
• Monoisotopic Mass: 223.20484782
• SMILES: N(CC=C)(CC=C)CCCN1CCNCC1
• Canonical SMILES: C=CCN(CC=C)CCCN1CCNCC1
• InChI: InChI=1S/C13H25N3/c1-3-8-15(9-4-2)10-5-11-16-12-6-14-7-13-16/h3-4,14H,1-2,5-13H2
• InChIKey: ZOZYCTDRMYGAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(piperazin-1-yl)propyl]bis(prop-2-en-1-yl)amine
• IUPAC Traditional name: [3-(piperazin-1-yl)propyl]bis(prop-2-en-1-yl)amine
• Synonyms: 1-{3-[Di(prop-2-en-1-yl)amino]prop-1-yl}piperazine; N,N-Diallyl-3-(piperazin-1-yl)propylamine; 1-[3-(Diallylamino)prop-1-yl]piperazine 97%

Database IDs

• CAS Number: 827614-52-8
• MDL Number: MFCD01075180
• PubChem SID: 162077999
• PubChem CID: 2735926

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.0855317
• LogD (pH = 7.4): -2.1954224
• Log P: 1.195345
• Molar Refractivity: 71.9534 cm^3
• Polarizability: 28.097328 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-87°C

Safety Information

• Storage Warning: Irritant