3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine

C16H25ClN2 — CID 64926136

IUPAC3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine
SMILESCC(c1ccc(Cl)cc1)N1CCNC(C(C)(C)C)C1
InChIInChI=1S/C16H25ClN2/c1-12(13-5-7-14(17)8-6-13)19-10-9-18-15(11-19)16(2,3)4/h5-8,12,15,18H,9-11H2,1-4H3
InChIKeyYHLQRGOQBATNSP-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.72
Rot. Bonds2

About 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine

3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine (PubChem CID 64926136) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine.

Molecular Properties

Compound Name3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine
PubChem CID64926136
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine
SMILESCC(c1ccc(Cl)cc1)N1CCNC(C(C)(C)C)C1
InChIInChI=1S/C16H25ClN2/c1-12(13-5-7-14(17)8-6-13)19-10-9-18-15(11-19)16(2,3)4/h5-8,12,15,18H,9-11H2,1-4H3
InChIKeyYHLQRGOQBATNSP-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine?
The IUPAC name of 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine (CID 64926136) is 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine.
What is the SMILES notation for 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine?
The canonical SMILES for 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine is CC(c1ccc(Cl)cc1)N1CCNC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine?
The InChIKey is YHLQRGOQBATNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-12(13-5-7-14(17)8-6-13)19-10-9-18-15(11-19)16(2,3)4/h5-8,12,15,18H,9-11H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine?
3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine has a molecular weight of 280.84 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[1-(4-chlorophenyl)ethyl]piperazine is sourced from PubChem (CID 64926136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).