4-[4-(prop-2-en-1-yl)piperazin-1-yl]aniline

• ChemBase ID: 77009
• Molecular Formular: C13H19N3
• Molecular Mass: 217.31006
• Monoisotopic Mass: 217.15789762
• SMILES: N1(c2ccc(cc2)N)CCN(CC=C)CC1
• Canonical SMILES: C=CCN1CCN(CC1)c1ccc(cc1)N
• InChI: InChI=1S/C13H19N3/c1-2-7-15-8-10-16(11-9-15)13-5-3-12(14)4-6-13/h2-6H,1,7-11,14H2
• InChIKey: MNOIEMTYMZVMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(prop-2-en-1-yl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(prop-2-en-1-yl)piperazin-1-yl]aniline
• Synonyms: 4-(4-Allylpiperazin-1-yl)aniline

Database IDs

• MDL Number: MFCD09907329
• PubChem SID: 162041908
• PubChem CID: 24279183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69504625
• LogD (pH = 7.4): 1.3465551
• Log P: 1.8307332
• Molar Refractivity: 70.3998 cm^3
• Polarizability: 26.081358 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant