1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazine

• ChemBase ID: 30648
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: c1(c(cc(cc1C)OCCN1CCNCC1)C)Cl
• Canonical SMILES: Cc1cc(OCCN2CCNCC2)cc(c1Cl)C
• InChI: InChI=1S/C14H21ClN2O/c1-11-9-13(10-12(2)14(11)15)18-8-7-17-5-3-16-4-6-17/h9-10,16H,3-8H2,1-2H3
• InChIKey: SZSFCFYPOLLTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazine
• Synonyms: 1-[2-(4-Chloro-3,5-dimethyl-phenoxy)-ethyl]-piperazine

Database IDs

• MDL Number: MFCD04211818
• PubChem SID: 160993955
• PubChem CID: 895317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23886085
• LogD (pH = 7.4): 1.0904107
• Log P: 2.9291782
• Molar Refractivity: 76.1829 cm^3
• Polarizability: 29.760874 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