3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine

C13H18ClN3 — CID 81135595

IUPAC3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(C(C)(C)C)c2n1
InChIInChI=1S/C13H18ClN3/c1-8-6-7-10-12(15-8)17(13(3,4)5)11(16-10)9(2)14/h6-7,9H,1-5H3
InChIKeyTYDXATLCNCHUDL-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.79
Rot. Bonds1

About 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine

3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine (PubChem CID 81135595) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine
PubChem CID81135595
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine
SMILESCc1ccc2nc(C(C)Cl)n(C(C)(C)C)c2n1
InChIInChI=1S/C13H18ClN3/c1-8-6-7-10-12(15-8)17(13(3,4)5)11(16-10)9(2)14/h6-7,9H,1-5H3
InChIKeyTYDXATLCNCHUDL-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.79
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

2-(1-chloroethyl)-5-methyl-3-(2-methylbutan-2-yl)imidazo[4,5-b]pyridine
CID 81135457
2-(1-chloroethyl)-5-methyl-3-piperidin-1-ylimidazo[4,5-b]pyridine
CID 83017886
2-(1-chloroethyl)-5-methyl-3-(pyridin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 81135454
2-(1-chloroethyl)-5-methyl-3-(2-methylphenyl)imidazo[4,5-b]pyridine
CID 81135529
2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
CID 115521108
2-(1-chloroethyl)-5-methyl-3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136372
2-(1-chloroethyl)-3-hexan-2-yl-5-methylimidazo[4,5-b]pyridine
CID 81136319
2-(1-chloroethyl)-3-(4,4-dimethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
CID 81141461
2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
CID 81136444
2-(1-chloroethyl)-5-methyl-3-(1-pyridin-2-ylethyl)imidazo[4,5-b]pyridine
CID 81141255
2-(1-chloroethyl)-5-methyl-3-[(1-methylcyclobutyl)methyl]imidazo[4,5-b]pyridine
CID 114109042
2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine
CID 81141754

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine?
The IUPAC name of 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine (CID 81135595) is 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine is Cc1ccc2nc(C(C)Cl)n(C(C)(C)C)c2n1.
What is the InChIKey of 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine?
The InChIKey is TYDXATLCNCHUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-8-6-7-10-12(15-8)17(13(3,4)5)11(16-10)9(2)14/h6-7,9H,1-5H3.
What are the key properties of 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine?
3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine has a molecular weight of 251.76 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 81135595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).