1-(3-bromo-4-iodophenyl)-3-propylpiperazine

C13H18BrIN2 — CID 114262416

IUPAC1-(3-bromo-4-iodophenyl)-3-propylpiperazine
SMILESCCCC1CN(c2ccc(I)c(Br)c2)CCN1
InChIInChI=1S/C13H18BrIN2/c1-2-3-10-9-17(7-6-16-10)11-4-5-13(15)12(14)8-11/h4-5,8,10,16H,2-3,6-7,9H2,1H3
InChIKeyRBDUOTQDRLRUCK-UHFFFAOYSA-N
MW409.11 g/mol
LogP3.63
Rot. Bonds3

About 1-(3-bromo-4-iodophenyl)-3-propylpiperazine

1-(3-bromo-4-iodophenyl)-3-propylpiperazine (PubChem CID 114262416) has the molecular formula C13H18BrIN2 and a molecular weight of 409.11 g/mol. Its IUPAC name is 1-(3-bromo-4-iodophenyl)-3-propylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-iodophenyl)-3-propylpiperazine
PubChem CID114262416
Molecular FormulaC13H18BrIN2
Molecular Weight409.11 g/mol
Exact Mass407.97
IUPAC Name1-(3-bromo-4-iodophenyl)-3-propylpiperazine
SMILESCCCC1CN(c2ccc(I)c(Br)c2)CCN1
InChIInChI=1S/C13H18BrIN2/c1-2-3-10-9-17(7-6-16-10)11-4-5-13(15)12(14)8-11/h4-5,8,10,16H,2-3,6-7,9H2,1H3
InChIKeyRBDUOTQDRLRUCK-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.11
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-iodophenyl)-3-propylpiperazine?
The IUPAC name of 1-(3-bromo-4-iodophenyl)-3-propylpiperazine (CID 114262416) is 1-(3-bromo-4-iodophenyl)-3-propylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-iodophenyl)-3-propylpiperazine?
The canonical SMILES for 1-(3-bromo-4-iodophenyl)-3-propylpiperazine is CCCC1CN(c2ccc(I)c(Br)c2)CCN1.
What is the InChIKey of 1-(3-bromo-4-iodophenyl)-3-propylpiperazine?
The InChIKey is RBDUOTQDRLRUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrIN2/c1-2-3-10-9-17(7-6-16-10)11-4-5-13(15)12(14)8-11/h4-5,8,10,16H,2-3,6-7,9H2,1H3.
What are the key properties of 1-(3-bromo-4-iodophenyl)-3-propylpiperazine?
1-(3-bromo-4-iodophenyl)-3-propylpiperazine has a molecular weight of 409.11 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-iodophenyl)-3-propylpiperazine is sourced from PubChem (CID 114262416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).