1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase ID: 14671
• Molecular Formular: C12H21N3
• Molecular Mass: 207.31524
• Monoisotopic Mass: 207.17354769
• SMILES: n1(c(ccc1C)C)CCN1CCNCC1
• Canonical SMILES: Cc1ccc(n1CCN1CCNCC1)C
• InChI: InChI=1S/C12H21N3/c1-11-3-4-12(2)15(11)10-9-14-7-5-13-6-8-14/h3-4,13H,5-10H2,1-2H3
• InChIKey: AUSXFRFXXDHSTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazine
• Synonyms: 1-(2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl)piperazine; 1-[2-(2,5-Dimethyl-pyrrol-1-yl)-ethyl]-piperazine; 1-[2-(2,5-Dimethyl-1H-pyrrol-1-yl)ethyl]piperazine

Database IDs

• CAS Number: 5059-36-9
• MDL Number: MFCD03407319
• PubChem SID: 160977978
• PubChem CID: 247631

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.173362
• LogD (pH = 7.4): -0.8165751
• Log P: 1.1586448
• Molar Refractivity: 64.7874 cm^3
• Polarizability: 24.871302 Å^3
• Polar Surface Area: 20.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%