1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine

C11H15BrClN3 — CID 104779395

IUPAC1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine
SMILESClCCN1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C11H15BrClN3/c12-10-9-14-3-1-11(10)16-7-5-15(4-2-13)6-8-16/h1,3,9H,2,4-8H2
InChIKeyLMLCIDAECHEJNN-UHFFFAOYSA-N
MW304.62 g/mol
LogP2.20
Rot. Bonds3

About 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine

1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine (PubChem CID 104779395) has the molecular formula C11H15BrClN3 and a molecular weight of 304.62 g/mol. Its IUPAC name is 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine.

Molecular Properties

Compound Name1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine
PubChem CID104779395
Molecular FormulaC11H15BrClN3
Molecular Weight304.62 g/mol
Exact Mass303.01
IUPAC Name1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine
SMILESClCCN1CCN(c2ccncc2Br)CC1
InChIInChI=1S/C11H15BrClN3/c12-10-9-14-3-1-11(10)16-7-5-15(4-2-13)6-8-16/h1,3,9H,2,4-8H2
InChIKeyLMLCIDAECHEJNN-UHFFFAOYSA-N
XLogP2.20
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-bromo-4-pyridinyl)piperazin-1-yl]propan-1-amine
CID 104776533
5-[4-(3-bromo-4-pyridinyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 104776541
4-(4-benzylpiperidin-1-yl)-3-bromopyridine
CID 104778025
1-(3-bromo-4-pyridinyl)piperidin-4-ol
CID 104777750
1-(3-bromo-4-pyridinyl)-4-(2,3-dimethylphenyl)piperazine
CID 104777973
3-bromo-4-(3,6-dihydro-2H-pyridin-1-yl)pyridine
CID 114412429
2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
3-bromo-4-[3-(bromomethyl)piperidin-1-yl]pyridine
CID 104779490
3-bromo-4-(4-methoxypiperidin-1-yl)pyridine
CID 104778046
(3aR,8aS)-6-(3-bromo-4-pyridinyl)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine
CID 128843555
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
(3S)-1-(3-bromo-4-pyridinyl)pyrrolidin-3-amine
CID 124595065

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine?
The IUPAC name of 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine (CID 104779395) is 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine.
What is the SMILES notation for 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine?
The canonical SMILES for 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine is ClCCN1CCN(c2ccncc2Br)CC1.
What is the InChIKey of 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine?
The InChIKey is LMLCIDAECHEJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClN3/c12-10-9-14-3-1-11(10)16-7-5-15(4-2-13)6-8-16/h1,3,9H,2,4-8H2.
What are the key properties of 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine?
1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine has a molecular weight of 304.62 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-pyridinyl)-4-(2-chloroethyl)piperazine is sourced from PubChem (CID 104779395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).