1-[2-(3-chlorophenoxy)ethyl]piperazine

• ChemBase ID: 15788
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: c1cc(cc(c1)OCCN1CCNCC1)Cl
• Canonical SMILES: Clc1cccc(c1)OCCN1CCNCC1
• InChI: InChI=1S/C12H17ClN2O/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15/h1-3,10,14H,4-9H2
• InChIKey: NOLKGPPCQCGBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chlorophenoxy)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(3-chlorophenoxy)ethyl]piperazine
• Synonyms: 1-[2-(3-Chlorophenoxy)ethyl]piperazine

Database IDs

• MDL Number: MFCD03999008
• PubChem SID: 160979095
• PubChem CID: 894539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2578639
• LogD (pH = 7.4): 0.068985276
• Log P: 1.9023354
• Molar Refractivity: 66.1005 cm^3
• Polarizability: 26.241922 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