1-[2-(2-methylphenoxy)ethyl]piperazine

• ChemBase ID: 17879
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: c1(c(cccc1)C)OCCN1CCNCC1
• Canonical SMILES: Cc1ccccc1OCCN1CCNCC1
• InChI: InChI=1S/C13H20N2O/c1-12-4-2-3-5-13(12)16-11-10-15-8-6-14-7-9-15/h2-5,14H,6-11H2,1H3
• InChIKey: UYGHEEKXUMTKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylphenoxy)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(2-methylphenoxy)ethyl]piperazine
• Synonyms: 1-(2-o-Tolyloxy-ethyl)-piperazine; 1-[2-(2-methylphenoxy)ethyl]piperazine

Database IDs

• CAS Number: 65489-03-4
• MDL Number: MFCD03231412
• PubChem SID: 160981186
• PubChem CID: 762589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3547995
• LogD (pH = 7.4): -0.025993021
• Log P: 1.8117121
• Molar Refractivity: 66.3369 cm^3
• Polarizability: 26.160423 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.274

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%