1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium

C14H24N2O+2 — CID 7439746

IUPAC1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium
SMILESCc1ccc(C)c(OCC[NH+]2CC[NH2+]CC2)c1
InChIInChI=1S/C14H22N2O/c1-12-3-4-13(2)14(11-12)17-10-9-16-7-5-15-6-8-16/h3-4,11,15H,5-10H2,1-2H3/p+2
InChIKeyKQKAYMBUZTZGOA-UHFFFAOYSA-P
MW236.36 g/mol
LogP-0.86
Rot. Bonds4

About 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium

1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium (PubChem CID 7439746) has the molecular formula C14H24N2O+2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium
PubChem CID7439746
Molecular FormulaC14H24N2O+2
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium
SMILESCc1ccc(C)c(OCC[NH+]2CC[NH2+]CC2)c1
InChIInChI=1S/C14H22N2O/c1-12-3-4-13(2)14(11-12)17-10-9-16-7-5-15-6-8-16/h3-4,11,15H,5-10H2,1-2H3/p+2
InChIKeyKQKAYMBUZTZGOA-UHFFFAOYSA-P
XLogP-0.86
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium
CID 6939219
4-[2-(2-chloro-5-methylphenoxy)ethyl]morpholin-4-ium
CID 7460466
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
CID 7439832
1,4-dimethyl-2-pentoxybenzene
CID 59184214
1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
CID 7244694
1-[2-(2,5-dimethylphenoxy)ethyl]-2,5-dimethylpyrrole
CID 82085211
1-[2-(2-bromo-6-chloro-4-methylphenoxy)ethyl]piperazine-1,4-diium
CID 7244695
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium
CID 7442936
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium (CID 7439746) is 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium is Cc1ccc(C)c(OCC[NH+]2CC[NH2+]CC2)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium?
The InChIKey is KQKAYMBUZTZGOA-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H22N2O/c1-12-3-4-13(2)14(11-12)17-10-9-16-7-5-15-6-8-16/h3-4,11,15H,5-10H2,1-2H3/p+2.
What are the key properties of 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium?
1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium has a molecular weight of 236.36 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenoxy)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7439746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).