1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine

C13H20ClN3 — CID 103756521

IUPAC1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine
SMILESCC(C)(C)N1CCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H20ClN3/c1-13(2,3)17-8-6-16(7-9-17)11-4-5-15-12(14)10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyMADGYULFMDLBMB-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.66
Rot. Bonds1

About 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine

1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine (PubChem CID 103756521) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine
PubChem CID103756521
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine
SMILESCC(C)(C)N1CCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C13H20ClN3/c1-13(2,3)17-8-6-16(7-9-17)11-4-5-15-12(14)10-11/h4-5,10H,6-9H2,1-3H3
InChIKeyMADGYULFMDLBMB-UHFFFAOYSA-N
XLogP2.66
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine?
The IUPAC name of 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine (CID 103756521) is 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine?
The canonical SMILES for 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine is CC(C)(C)N1CCN(c2ccnc(Cl)c2)CC1.
What is the InChIKey of 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine?
The InChIKey is MADGYULFMDLBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-13(2,3)17-8-6-16(7-9-17)11-4-5-15-12(14)10-11/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine?
1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine has a molecular weight of 253.78 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-chloro-4-pyridinyl)piperazine is sourced from PubChem (CID 103756521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).