1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium

C12H19BrN2O+2 — CID 7244689

IUPAC1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium
SMILESBrc1cccc(OCC[NH+]2CC[NH2+]CC2)c1
InChIInChI=1S/C12H17BrN2O/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15/h1-3,10,14H,4-9H2/p+2
InChIKeyFBZVPBWIPKFXRJ-UHFFFAOYSA-P
MW287.20 g/mol
LogP-0.71
Rot. Bonds4

About 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium

1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium (PubChem CID 7244689) has the molecular formula C12H19BrN2O+2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium
PubChem CID7244689
Molecular FormulaC12H19BrN2O+2
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium
SMILESBrc1cccc(OCC[NH+]2CC[NH2+]CC2)c1
InChIInChI=1S/C12H17BrN2O/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15/h1-3,10,14H,4-9H2/p+2
InChIKeyFBZVPBWIPKFXRJ-UHFFFAOYSA-P
XLogP-0.71
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium
CID 2195614
1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium
CID 6939219
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2581089
4-[2-[2-(3-bromophenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2296505
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperazine-1,4-diium
CID 7439832
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
4-[2-(3-bromophenoxy)ethoxy]-1,2-dichlorobenzene
CID 60626996
3-[2-(3-bromophenoxy)ethoxy]phenol
CID 39445112
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
1-[2-(2-phenylphenoxy)ethyl]piperazine-1,4-diium
CID 7442998
1-[2-(3-bromophenoxy)ethyl]cyclopentane-1-carbonitrile
CID 65376174

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium (CID 7244689) is 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium is Brc1cccc(OCC[NH+]2CC[NH2+]CC2)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium?
The InChIKey is FBZVPBWIPKFXRJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H17BrN2O/c13-11-2-1-3-12(10-11)16-9-8-15-6-4-14-5-7-15/h1-3,10,14H,4-9H2/p+2.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium?
1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium has a molecular weight of 287.20 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium is sourced from PubChem (CID 7244689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).