2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine

C13H18ClN3 — CID 79301222

IUPAC2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine
SMILESCc1cnc2c(c1)nc(CCl)n2CC(C)(C)C
InChIInChI=1S/C13H18ClN3/c1-9-5-10-12(15-7-9)17(8-13(2,3)4)11(6-14)16-10/h5,7H,6,8H2,1-4H3
InChIKeyBQMZWURSOZMUOT-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.52
Rot. Bonds2

About 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine

2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine (PubChem CID 79301222) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine
PubChem CID79301222
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine
SMILESCc1cnc2c(c1)nc(CCl)n2CC(C)(C)C
InChIInChI=1S/C13H18ClN3/c1-9-5-10-12(15-7-9)17(8-13(2,3)4)11(6-14)16-10/h5,7H,6,8H2,1-4H3
InChIKeyBQMZWURSOZMUOT-UHFFFAOYSA-N
XLogP3.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.52
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-(chloromethyl)-3-(cyclopropylmethyl)-6-methylimidazo[4,5-b]pyridine
CID 79301845
2-(2-chloroethyl)-3-(2,2-dimethylbutyl)-6-methylimidazo[4,5-b]pyridine
CID 103463014
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
1-(2-ethyl-6-methylimidazo[4,5-b]pyridin-3-yl)-2-methylpropan-2-amine
CID 82144185
2-(chloromethyl)-6-methyl-3-(2-methylsulfinylpropyl)imidazo[4,5-b]pyridine
CID 113484391
4-[[2-(chloromethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-methyl-1,3-thiazole
CID 79301013
2-(chloromethyl)-6-methyl-3-[(1-methylcyclopentyl)methyl]imidazo[4,5-b]pyridine
CID 79306658
6-bromo-2-(chloromethyl)-3-(2-methoxy-2-methylpropyl)imidazo[4,5-b]pyridine
CID 104763494
2-(chloromethyl)-6-methyl-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 79301361
2-[2-(chloromethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl carbamate
CID 83205092
2-[2-(chloromethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]ethylurea
CID 83114579
2-(chloromethyl)-3-(2-cyclopentyloxyethyl)-6-methylimidazo[4,5-b]pyridine
CID 79305999

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine (CID 79301222) is 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine is Cc1cnc2c(c1)nc(CCl)n2CC(C)(C)C.
What is the InChIKey of 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine?
The InChIKey is BQMZWURSOZMUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-9-5-10-12(15-7-9)17(8-13(2,3)4)11(6-14)16-10/h5,7H,6,8H2,1-4H3.
What are the key properties of 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine?
2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine has a molecular weight of 251.76 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(2,2-dimethylpropyl)-6-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 79301222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).