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

C14H23BrN2O+2 — CID 2195614

IUPAC1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium
SMILESBrc1cccc(OCCCC[NH+]2CC[NH2+]CC2)c1
InChIInChI=1S/C14H21BrN2O/c15-13-4-3-5-14(12-13)18-11-2-1-8-17-9-6-16-7-10-17/h3-5,12,16H,1-2,6-11H2/p+2
InChIKeySAONYEUPIJOTDT-UHFFFAOYSA-P
MW315.25 g/mol
LogP0.07
Rot. Bonds6

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

1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium (PubChem CID 2195614) has the molecular formula C14H23BrN2O+2 and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium.

Molecular Properties

Compound Name1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium
PubChem CID2195614
Molecular FormulaC14H23BrN2O+2
Molecular Weight315.25 g/mol
Exact Mass314.10
IUPAC Name1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium
SMILESBrc1cccc(OCCCC[NH+]2CC[NH2+]CC2)c1
InChIInChI=1S/C14H21BrN2O/c15-13-4-3-5-14(12-13)18-11-2-1-8-17-9-6-16-7-10-17/h3-5,12,16H,1-2,6-11H2/p+2
InChIKeySAONYEUPIJOTDT-UHFFFAOYSA-P
XLogP0.07
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 50.07
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

1-[2-(3-bromophenoxy)ethyl]piperazine-1,4-diium
CID 7244689
1-[2-(3-methoxyphenoxy)ethyl]piperazine-1,4-diium
CID 6939219
1-[4-(4-chlorophenoxy)butyl]piperazine-1,4-diium
CID 2194944
4-[2-[2-(3-bromophenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2296505
1-[2-[2-(3-bromophenoxy)ethoxy]ethyl]-4-methylpiperazine-1,4-diium
CID 2581089
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium
CID 2194718
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
1-bromo-3-hex-5-enoxybenzene
CID 146004224
1-bromo-3-(10,10,10-trifluorodecoxy)benzene
CID 151626696
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium?
The IUPAC name of 1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium (CID 2195614) is 1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium.
What is the SMILES notation for 1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium?
The canonical SMILES for 1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium is Brc1cccc(OCCCC[NH+]2CC[NH2+]CC2)c1.
What is the InChIKey of 1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium?
The InChIKey is SAONYEUPIJOTDT-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21BrN2O/c15-13-4-3-5-14(12-13)18-11-2-1-8-17-9-6-16-7-10-17/h3-5,12,16H,1-2,6-11H2/p+2.
What are the key properties of 1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium?
1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium has a molecular weight of 315.25 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromophenoxy)butyl]piperazine-1,4-diium is sourced from PubChem (CID 2195614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).