1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium

C12H18BrClN2O+2 — CID 7439832

IUPAC1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
SMILESClc1ccc(OCC[NH+]2CC[NH2+]CC2)c(Br)c1
InChIInChI=1S/C12H16BrClN2O/c13-11-9-10(14)1-2-12(11)17-8-7-16-5-3-15-4-6-16/h1-2,9,15H,3-8H2/p+2
InChIKeyALQIBCNKHSIUDD-UHFFFAOYSA-P
MW321.65 g/mol
LogP-0.06
Rot. Bonds4

About 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium

1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium (PubChem CID 7439832) has the molecular formula C12H18BrClN2O+2 and a molecular weight of 321.65 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
PubChem CID7439832
Molecular FormulaC12H18BrClN2O+2
Molecular Weight321.65 g/mol
Exact Mass320.03
IUPAC Name1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
SMILESClc1ccc(OCC[NH+]2CC[NH2+]CC2)c(Br)c1
InChIInChI=1S/C12H16BrClN2O/c13-11-9-10(14)1-2-12(11)17-8-7-16-5-3-15-4-6-16/h1-2,9,15H,3-8H2/p+2
InChIKeyALQIBCNKHSIUDD-UHFFFAOYSA-P
XLogP-0.06
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.65
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,5S)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3,5-dimethylpiperidin-1-ium
CID 7413183
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium
CID 7244695
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476
1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
CID 2194944
6-(2-bromo-4-chlorophenoxy)hexan-1-ol
CID 103801828
2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl-dimethylazanium
CID 2184806
(2S)-1-(2,4-dichlorophenoxy)-3-piperazine-1,4-diium-1-ylpropan-2-ol
CID 8000714
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474
1-[2-(2-phenylphenoxy)ethyl]piperazine-1,4-diium
CID 7442998
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
2-[3-(2-bromo-4-chlorophenoxy)propoxy]aniline
CID 43365975

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium (CID 7439832) is 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium is Clc1ccc(OCC[NH+]2CC[NH2+]CC2)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium?
The InChIKey is ALQIBCNKHSIUDD-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H16BrClN2O/c13-11-9-10(14)1-2-12(11)17-8-7-16-5-3-15-4-6-16/h1-2,9,15H,3-8H2/p+2.
What are the key properties of 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium?
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium has a molecular weight of 321.65 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7439832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).