prop-2-en-1-yl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate

• ChemBase ID: 811109
• Molecular Formular: C11H21N3O2
• Molecular Mass: 227.30334
• Monoisotopic Mass: 227.16337693
• SMILES: C1CN(CCN1C(=O)OCC=C)CCNC
• Canonical SMILES: CNCCN1CCN(CC1)C(=O)OCC=C
• InChI: InChI=1S/C11H21N3O2/c1-3-10-16-11(15)14-8-6-13(7-9-14)5-4-12-2/h3,12H,1,4-10H2,2H3
• InChIKey: JAHRGLJXOVWCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: prop-2-en-1-yl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate
• Synonyms: 4-(2-METHYLAMINO-ETHYL)-PIPERAZINE-1-CARBOXYLIC ACID ALLYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9973643
• LogD (pH = 7.4): -2.208499
• Log P: 0.25032094
• Molar Refractivity: 63.8201 cm^3
• Polarizability: 24.976976 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%