1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium

C17H29ClN2O+2 — CID 7439841

IUPAC1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
SMILESCCC(C)(C)c1ccc(OCC[NH+]2CC[NH2+]CC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-4-17(2,3)14-5-6-16(15(18)13-14)21-12-11-20-9-7-19-8-10-20/h5-6,13,19H,4,7-12H2,1-3H3/p+2
InChIKeyWZTSZOBKWGXGTQ-UHFFFAOYSA-P
MW312.88 g/mol
LogP0.87
Rot. Bonds6

About 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium

1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium (PubChem CID 7439841) has the molecular formula C17H29ClN2O+2 and a molecular weight of 312.88 g/mol. Its IUPAC name is 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
PubChem CID7439841
Molecular FormulaC17H29ClN2O+2
Molecular Weight312.88 g/mol
Exact Mass312.20
IUPAC Name1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
SMILESCCC(C)(C)c1ccc(OCC[NH+]2CC[NH2+]CC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2O/c1-4-17(2,3)14-5-6-16(15(18)13-14)21-12-11-20-9-7-19-8-10-20/h5-6,13,19H,4,7-12H2,1-3H3/p+2
InChIKeyWZTSZOBKWGXGTQ-UHFFFAOYSA-P
XLogP0.87
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.88
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7443365
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
CID 7439832
1-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-4-ethylpiperazine
CID 2216579
1-[2-(2,4-dichlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7446277
1-[2-(4-tert-butyl-2-methylphenoxy)ethyl]piperidin-1-ium
CID 7381548
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334
4-[[2-chloro-4-(2-methylbutan-2-yl)phenoxy]methyl]piperidine
CID 53410034
3-[4-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]butyl]-5,5-dimethylimidazolidine-2,4-dione
CID 2215988
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium
CID 7244695
1-[3-(2-chloro-4-methylphenoxy)propyl]pyrrolidin-1-ium
CID 2247390
(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium (CID 7439841) is 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium is CCC(C)(C)c1ccc(OCC[NH+]2CC[NH2+]CC2)c(Cl)c1.
What is the InChIKey of 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium?
The InChIKey is WZTSZOBKWGXGTQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H27ClN2O/c1-4-17(2,3)14-5-6-16(15(18)13-14)21-12-11-20-9-7-19-8-10-20/h5-6,13,19H,4,7-12H2,1-3H3/p+2.
What are the key properties of 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium?
1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium has a molecular weight of 312.88 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7439841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).