3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline

C15H16BrClN4 — CID 114836432

IUPAC3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(c3ncc(Cl)cc3Br)CC2)c1
InChIInChI=1S/C15H16BrClN4/c16-14-8-11(17)10-19-15(14)21-6-4-20(5-7-21)13-3-1-2-12(18)9-13/h1-3,8-10H,4-7,18H2
InChIKeySOZDBTKPGCCBOL-UHFFFAOYSA-N
MW367.68 g/mol
LogP3.41
Rot. Bonds2

About 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline

3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline (PubChem CID 114836432) has the molecular formula C15H16BrClN4 and a molecular weight of 367.68 g/mol. Its IUPAC name is 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline
PubChem CID114836432
Molecular FormulaC15H16BrClN4
Molecular Weight367.68 g/mol
Exact Mass366.02
IUPAC Name3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(c3ncc(Cl)cc3Br)CC2)c1
InChIInChI=1S/C15H16BrClN4/c16-14-8-11(17)10-19-15(14)21-6-4-20(5-7-21)13-3-1-2-12(18)9-13/h1-3,8-10H,4-7,18H2
InChIKeySOZDBTKPGCCBOL-UHFFFAOYSA-N
XLogP3.41
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.68
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline?
The IUPAC name of 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline (CID 114836432) is 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline is Nc1cccc(N2CCN(c3ncc(Cl)cc3Br)CC2)c1.
What is the InChIKey of 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline?
The InChIKey is SOZDBTKPGCCBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4/c16-14-8-11(17)10-19-15(14)21-6-4-20(5-7-21)13-3-1-2-12(18)9-13/h1-3,8-10H,4-7,18H2.
What are the key properties of 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline?
3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline has a molecular weight of 367.68 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromo-5-chloro-2-pyridinyl)piperazin-1-yl]aniline is sourced from PubChem (CID 114836432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).