1-[2-(2,3-dimethylphenoxy)ethyl]piperazine

• ChemBase ID: 16728
• Molecular Formular: C14H22N2O
• Molecular Mass: 234.33728
• Monoisotopic Mass: 234.17321333
• SMILES: c1(c(c(ccc1)C)C)OCCN1CCNCC1
• Canonical SMILES: Cc1c(OCCN2CCNCC2)cccc1C
• InChI: InChI=1S/C14H22N2O/c1-12-4-3-5-14(13(12)2)17-11-10-16-8-6-15-7-9-16/h3-5,15H,6-11H2,1-2H3
• InChIKey: QZVBGJIITAQIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3-dimethylphenoxy)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(2,3-dimethylphenoxy)ethyl]piperazine
• Synonyms: 1-[2-(2,3-Dimethyl-phenoxy)-ethyl]-piperazine

Database IDs

• MDL Number: MFCD02946839
• PubChem SID: 160980035
• PubChem CID: 803084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8438563
• LogD (pH = 7.4): 0.4857032
• Log P: 2.3251336
• Molar Refractivity: 71.3781 cm^3
• Polarizability: 27.926573 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false