1-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase ID: 74383
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: N1CCN(CCn2cccc2)CC1
• Canonical SMILES: N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C10H17N3/c1-2-6-12(5-1)9-10-13-7-3-11-4-8-13/h1-2,5-6,11H,3-4,7-10H2
• InChIKey: JEDZVCLTESTPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(pyrrol-1-yl)ethyl]piperazine
• Synonyms: 1-[2-(1H-Pyrrol-1-yl)ethyl]piperazine

Database IDs

• MDL Number: MFCD03412127
• PubChem SID: 162039302
• PubChem CID: 2760545

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5838094
• LogD (pH = 7.4): -1.227059
• Log P: 0.75952214
• Molar Refractivity: 54.488 cm^3
• Polarizability: 21.341059 Å^3
• Polar Surface Area: 20.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96°C/0.8mm

Safety Information

• Storage Warning: Harmful/Irritant