3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine

C13H18ClN3 — CID 79301558

IUPAC3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine
SMILESCCC(C)n1c(CCCl)nc2cc(C)cnc21
InChIInChI=1S/C13H18ClN3/c1-4-10(3)17-12(5-6-14)16-11-7-9(2)8-15-13(11)17/h7-8,10H,4-6H2,1-3H3
InChIKeyIYDVJXWXOFYBKA-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.49
Rot. Bonds4

About 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine

3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine (PubChem CID 79301558) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine
PubChem CID79301558
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine
SMILESCCC(C)n1c(CCCl)nc2cc(C)cnc21
InChIInChI=1S/C13H18ClN3/c1-4-10(3)17-12(5-6-14)16-11-7-9(2)8-15-13(11)17/h7-8,10H,4-6H2,1-3H3
InChIKeyIYDVJXWXOFYBKA-UHFFFAOYSA-N
XLogP3.49
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.49
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-(2-chloroethyl)-6-methyl-3-pentan-3-ylimidazo[4,5-b]pyridine
CID 79301559
2-(2-chloroethyl)-6-methyl-3-(3-methylbutan-2-yl)imidazo[4,5-b]pyridine
CID 79300995
2-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]propanamide
CID 79301792
2-(chloromethyl)-3-(3-ethylpentan-2-yl)-6-methylimidazo[4,5-b]pyridine
CID 79306291
2-(2-chloroethyl)-6-methyl-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridine
CID 79306884
2-(chloromethyl)-6-methyl-3-(1-pyrazol-1-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 79300727
2-(2-chloroethyl)-3-(2,2-dimethylbutyl)-6-methylimidazo[4,5-b]pyridine
CID 103463014
2-(chloromethyl)-3-hexan-3-yl-6-methylimidazo[4,5-b]pyridine
CID 79306285
2-(2-chloroethyl)-3-(3,4-dimethylphenyl)-6-methylimidazo[4,5-b]pyridine
CID 79279456
2-(2-chloroethyl)-3-(2,5-dichlorophenyl)-6-methylimidazo[4,5-b]pyridine
CID 79279269
1-butan-2-yl-2-(2-chloroethyl)-5-fluorobenzimidazole
CID 43666323
3-(4-bromophenyl)-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine
CID 79300717

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine?
The IUPAC name of 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine (CID 79301558) is 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine is CCC(C)n1c(CCCl)nc2cc(C)cnc21.
What is the InChIKey of 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine?
The InChIKey is IYDVJXWXOFYBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-4-10(3)17-12(5-6-14)16-11-7-9(2)8-15-13(11)17/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine?
3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine has a molecular weight of 251.76 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 79301558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).