1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium

C13H20BrClN2O+2 — CID 7244695

IUPAC1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium
SMILESCc1cc(Cl)c(OCC[NH+]2CC[NH2+]CC2)c(Br)c1
InChIInChI=1S/C13H18BrClN2O/c1-10-8-11(14)13(12(15)9-10)18-7-6-17-4-2-16-3-5-17/h8-9,16H,2-7H2,1H3/p+2
InChIKeyXZRKLIYCAGABFC-UHFFFAOYSA-P
MW335.67 g/mol
LogP0.25
Rot. Bonds4

About 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium

1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium (PubChem CID 7244695) has the molecular formula C13H20BrClN2O+2 and a molecular weight of 335.67 g/mol. Its IUPAC name is 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium
PubChem CID7244695
Molecular FormulaC13H20BrClN2O+2
Molecular Weight335.67 g/mol
Exact Mass334.04
IUPAC Name1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium
SMILESCc1cc(Cl)c(OCC[NH+]2CC[NH2+]CC2)c(Br)c1
InChIInChI=1S/C13H18BrClN2O/c1-10-8-11(14)13(12(15)9-10)18-7-6-17-4-2-16-3-5-17/h8-9,16H,2-7H2,1H3/p+2
InChIKeyXZRKLIYCAGABFC-UHFFFAOYSA-P
XLogP0.25
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-bromo-6-chloro-4-methylphenoxy)ethanamine
CID 84711241
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidin-1-ium
CID 7412941
(3S)-1-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]-3-methylpiperidin-1-ium
CID 2183645
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
CID 7439832
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
CID 2299454
1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium
CID 7244689
1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium
CID 7439746
2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]-N,N-dimethylethanamine
CID 2184438
1-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]-4-ethylpiperazine
CID 2961137
(3S,5S)-1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]-3,5-dimethylpiperidine
CID 7412942
4-[4-(2-bromo-6-chloro-4-methylphenoxy)butyl]morpholine
CID 2299958
4-(2-bromo-6-chloro-4-methylphenoxy)-N-(3-methoxypropyl)butan-1-amine
CID 2299297

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium (CID 7244695) is 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium is Cc1cc(Cl)c(OCC[NH+]2CC[NH2+]CC2)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium?
The InChIKey is XZRKLIYCAGABFC-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H18BrClN2O/c1-10-8-11(14)13(12(15)9-10)18-7-6-17-4-2-16-3-5-17/h8-9,16H,2-7H2,1H3/p+2.
What are the key properties of 1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium?
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium has a molecular weight of 335.67 g/mol, XLogP of 0.25, 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-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7244695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).