1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium

C14H23ClN2O+2 — CID 2194944

IUPAC1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
SMILESClc1ccc(OCCCC[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C14H21ClN2O/c15-13-3-5-14(6-4-13)18-12-2-1-9-17-10-7-16-8-11-17/h3-6,16H,1-2,7-12H2/p+2
InChIKeyVAZDBXNKKIWEKP-UHFFFAOYSA-P
MW270.80 g/mol
LogP-0.04
Rot. Bonds6

About 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium

1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium (PubChem CID 2194944) has the molecular formula C14H23ClN2O+2 and a molecular weight of 270.80 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
PubChem CID2194944
Molecular FormulaC14H23ClN2O+2
Molecular Weight270.80 g/mol
Exact Mass270.15
IUPAC Name1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
SMILESClc1ccc(OCCCC[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C14H21ClN2O/c15-13-3-5-14(6-4-13)18-12-2-1-9-17-10-7-16-8-11-17/h3-6,16H,1-2,7-12H2/p+2
InChIKeyVAZDBXNKKIWEKP-UHFFFAOYSA-P
XLogP-0.04
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorophenoxy)butyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 2195313
1-[2-(4-iodophenoxy)ethyl]piperazine-1,4-diium
CID 7244694
1-[2-(4-fluorophenoxy)ethyl]piperazine-1,4-diium
CID 7263169
1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium
CID 2195614
1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium
CID 2194718
1-[3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperazine-1,4-diium
CID 2194699
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]piperidin-1-ium
CID 2059414
1-[5-(4-fluorophenoxy)pentyl]pyrrolidin-1-ium
CID 2248273
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-(3,4-dichlorophenoxy)butyl]-4-methylpiperazine-1,4-diium
CID 2580968
1-[2-[2-(4-chlorophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2270055

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium?
The IUPAC name of 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium (CID 2194944) is 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium?
The canonical SMILES for 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium is Clc1ccc(OCCCC[NH+]2CC[NH2+]CC2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium?
The InChIKey is VAZDBXNKKIWEKP-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21ClN2O/c15-13-3-5-14(6-4-13)18-12-2-1-9-17-10-7-16-8-11-17/h3-6,16H,1-2,7-12H2/p+2.
What are the key properties of 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium?
1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium has a molecular weight of 270.80 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium is sourced from PubChem (CID 2194944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).