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

C17H30N2O+2 — CID 7443365

IUPAC1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
SMILESCCC(C)(C)c1ccc(OCC[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C17H28N2O/c1-4-17(2,3)15-5-7-16(8-6-15)20-14-13-19-11-9-18-10-12-19/h5-8,18H,4,9-14H2,1-3H3/p+2
InChIKeyZBIJRRQSIPYPQJ-UHFFFAOYSA-P
MW278.44 g/mol
LogP0.21
Rot. Bonds6

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

1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium (PubChem CID 7443365) has the molecular formula C17H30N2O+2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
PubChem CID7443365
Molecular FormulaC17H30N2O+2
Molecular Weight278.44 g/mol
Exact Mass278.23
IUPAC Name1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
SMILESCCC(C)(C)c1ccc(OCC[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C17H28N2O/c1-4-17(2,3)15-5-7-16(8-6-15)20-14-13-19-11-9-18-10-12-19/h5-8,18H,4,9-14H2,1-3H3/p+2
InChIKeyZBIJRRQSIPYPQJ-UHFFFAOYSA-P
XLogP0.21
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
CID 7244694
1-[2-[2-chloro-4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7439841
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169
1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium
CID 2194699
1-ethyl-4-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
CID 7479388
1-ethyl-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7479474
2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethanamine
CID 28749749
1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium
CID 6939219
1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
CID 2194944
1-(6-bromohexoxy)-4-(2-methylbutan-2-yl)benzene
CID 154085988
[4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]phenyl]methanamine
CID 22684437
4-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]benzonitrile
CID 20986224

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium (CID 7443365) is 1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium is CCC(C)(C)c1ccc(OCC[NH+]2CC[NH2+]CC2)cc1.
What is the InChIKey of 1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium?
The InChIKey is ZBIJRRQSIPYPQJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H28N2O/c1-4-17(2,3)15-5-7-16(8-6-15)20-14-13-19-11-9-18-10-12-19/h5-8,18H,4,9-14H2,1-3H3/p+2.
What are the key properties of 1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium?
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium has a molecular weight of 278.44 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7443365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).