2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine

C13H18ClN3 — CID 79294961

IUPAC2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine
SMILESCCCCC(C)n1c(CCl)nc2cccnc21
InChIInChI=1S/C13H18ClN3/c1-3-4-6-10(2)17-12(9-14)16-11-7-5-8-15-13(11)17/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyZZOPIGIEJQBXKL-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.92
Rot. Bonds5

About 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine

2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine (PubChem CID 79294961) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine
PubChem CID79294961
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine
SMILESCCCCC(C)n1c(CCl)nc2cccnc21
InChIInChI=1S/C13H18ClN3/c1-3-4-6-10(2)17-12(9-14)16-11-7-5-8-15-13(11)17/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyZZOPIGIEJQBXKL-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
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-hexan-2-yl-5-methoxyimidazo[4,5-b]pyridine
CID 115322969
7-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 63545795
2-(chloromethyl)-3-(2-ethylhexyl)imidazo[4,5-b]pyridine
CID 114004330
2-(chloromethyl)-3-(1-phenylethyl)imidazo[4,5-b]pyridine
CID 79289366
2-(chloromethyl)-3-hexan-2-ylquinazolin-4-one
CID 62200086
4-[2-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]morpholine
CID 79294803
2-(chloromethyl)-3-(1-thiophen-3-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 79294519
2-(chloromethyl)-5-methyl-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 81135382
5-(3-propan-2-ylimidazo[4,5-b]pyridin-2-yl)pentan-2-amine
CID 82846873
2-(chloromethyl)-3-[1-(2,5-dimethylthiophen-3-yl)ethyl]imidazo[4,5-b]pyridine
CID 79294950
4-chloro-2-(chloromethyl)-1-hexan-2-ylbenzimidazole
CID 104838029
2-(2-chloroethyl)-3-(3-methylpentan-2-yl)imidazo[4,5-b]pyridine
CID 79294516

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine?
The IUPAC name of 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine (CID 79294961) is 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine is CCCCC(C)n1c(CCl)nc2cccnc21.
What is the InChIKey of 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine?
The InChIKey is ZZOPIGIEJQBXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-3-4-6-10(2)17-12(9-14)16-11-7-5-8-15-13(11)17/h5,7-8,10H,3-4,6,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine?
2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine has a molecular weight of 251.76 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-hexan-2-ylimidazo[4,5-b]pyridine is sourced from PubChem (CID 79294961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).