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

• ChemBase ID: 91291
• Molecular Formular: C12H23N3
• Molecular Mass: 209.33112
• Monoisotopic Mass: 209.18919775
• SMILES: N1(CCNCC1)CCN(CC=C)CC=C
• Canonical SMILES: C=CCN(CCN1CCNCC1)CC=C
• InChI: InChI=1S/C12H23N3/c1-3-7-14(8-4-2)11-12-15-9-5-13-6-10-15/h3-4,13H,1-2,5-12H2
• InChIKey: SFAMDHGYCIJPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(piperazin-1-yl)ethyl]bis(prop-2-en-1-yl)amine
• IUPAC Traditional name: [2-(piperazin-1-yl)ethyl]bis(prop-2-en-1-yl)amine
• Synonyms: 1-(2-Diallylaminoethyl)piperazine 97%

Database IDs

• CAS Number: 199475-35-9
• MDL Number: MFCD00191216
• PubChem SID: 162077995
• PubChem CID: 2735924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7458205
• LogD (pH = 7.4): -1.7348614
• Log P: 1.1353853
• Molar Refractivity: 67.088 cm^3
• Polarizability: 26.250458 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C

Safety Information

• Storage Warning: Irritant