1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine

C13H17ClN2 — CID 90242982

IUPAC1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine
SMILESC=Cc1c(N2CCNCC2)ccc(C)c1Cl
InChIInChI=1S/C13H17ClN2/c1-3-11-12(5-4-10(2)13(11)14)16-8-6-15-7-9-16/h3-5,15H,1,6-9H2,2H3
InChIKeyUCWUTMGFGQKBJY-UHFFFAOYSA-N
MW236.75 g/mol
LogP2.70
Rot. Bonds2

About 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine

1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine (PubChem CID 90242982) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine
PubChem CID90242982
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC Name1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine
SMILESC=Cc1c(N2CCNCC2)ccc(C)c1Cl
InChIInChI=1S/C13H17ClN2/c1-3-11-12(5-4-10(2)13(11)14)16-8-6-15-7-9-16/h3-5,15H,1,6-9H2,2H3
InChIKeyUCWUTMGFGQKBJY-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine?
The IUPAC name of 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine (CID 90242982) is 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine.
What is the SMILES notation for 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine?
The canonical SMILES for 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine is C=Cc1c(N2CCNCC2)ccc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine?
The InChIKey is UCWUTMGFGQKBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2/c1-3-11-12(5-4-10(2)13(11)14)16-8-6-15-7-9-16/h3-5,15H,1,6-9H2,2H3.
What are the key properties of 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine?
1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine has a molecular weight of 236.75 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-ethenyl-4-methylphenyl)piperazine is sourced from PubChem (CID 90242982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).