2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine

C13H18ClN3 — CID 81136215

IUPAC2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine
SMILESCCCCCn1c(CCl)nc2ccc(C)nc21
InChIInChI=1S/C13H18ClN3/c1-3-4-5-8-17-12(9-14)16-11-7-6-10(2)15-13(11)17/h6-7H,3-5,8-9H2,1-2H3
InChIKeyXZXAATAIGDEVHW-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.67
Rot. Bonds5

About 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine

2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine (PubChem CID 81136215) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine
PubChem CID81136215
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine
SMILESCCCCCn1c(CCl)nc2ccc(C)nc21
InChIInChI=1S/C13H18ClN3/c1-3-4-5-8-17-12(9-14)16-11-7-6-10(2)15-13(11)17/h6-7H,3-5,8-9H2,1-2H3
InChIKeyXZXAATAIGDEVHW-UHFFFAOYSA-N
XLogP3.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-3-hexyl-5-methylimidazo[4,5-b]pyridine
CID 81135625
3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 81136219
2-(chloromethyl)-3-(3-ethylsulfanylpropyl)-5-methylimidazo[4,5-b]pyridine
CID 114248539
ethyl 4-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]butanoate
CID 81135835
2-(chloromethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136392
2-(chloromethyl)-3-(3-cyclopentylpropyl)-5-methylimidazo[4,5-b]pyridine
CID 106005326
2-(chloromethyl)-5-methyl-3-(2-pyrazol-1-ylethyl)imidazo[4,5-b]pyridine
CID 81135677
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-(chloromethyl)-5-methyl-3-(2-methyl-3-methylsulfanylpropyl)imidazo[4,5-b]pyridine
CID 81135418
2-(chloromethyl)-5-methyl-3-(2-phenylpropyl)imidazo[4,5-b]pyridine
CID 104591923
2-(2-chloroethyl)-5-methyl-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 81136240
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine (CID 81136215) is 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine is CCCCCn1c(CCl)nc2ccc(C)nc21.
What is the InChIKey of 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine?
The InChIKey is XZXAATAIGDEVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-3-4-5-8-17-12(9-14)16-11-7-6-10(2)15-13(11)17/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine?
2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine has a molecular weight of 251.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methyl-3-pentylimidazo[4,5-b]pyridine is sourced from PubChem (CID 81136215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).