1-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine

• ChemBase ID: 311855
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: N1(CCOc2c(cc(cc2)Cl)C)CCNCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCCN1CCNCC1
• InChI: InChI=1S/C13H19ClN2O/c1-11-10-12(14)2-3-13(11)17-9-8-16-6-4-15-5-7-16/h2-3,10,15H,4-9H2,1H3
• InChIKey: KEYOOUFLZVCDPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine
• IUPAC Traditional name: 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine
• Synonyms: 1-[2-(4-chloro-2-methylphenoxy)ethyl]piperazine

Database IDs

• CAS Number: 401798-02-5
• MDL Number: MFCD03709334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7400718
• LogD (pH = 7.4): 0.58538944
• Log P: 2.4157567
• Molar Refractivity: 71.1417 cm^3
• Polarizability: 27.99797 Å^3
• Polar Surface Area: 24.5 Å^2