1-[4-(4-chlorophenoxy)butyl]piperazine

• ChemBase ID: 18044
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: N1(CCCCOc2ccc(Cl)cc2)CCNCC1
• Canonical SMILES: Clc1ccc(cc1)OCCCCN1CCNCC1
• InChI: InChI=1S/C14H21ClN2O/c15-13-3-5-14(6-4-13)18-12-2-1-9-17-10-7-16-8-11-17/h3-6,16H,1-2,7-12H2
• InChIKey: VAZDBXNKKIWEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenoxy)butyl]piperazine
• IUPAC Traditional name: 1-[4-(4-chlorophenoxy)butyl]piperazine
• Synonyms: 1-[4-(4-Chloro-phenoxy)-butyl]-piperazine

Database IDs

• MDL Number: MFCD07801161
• PubChem SID: 160981351
• PubChem CID: 2194945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91020364
• LogD (pH = 7.4): 0.44302455
• Log P: 2.479658
• Molar Refractivity: 75.6105 cm^3
• Polarizability: 29.915974 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false