3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine

C16H15BrClN3 — CID 81139142

IUPAC3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCl)n(C(C)c3cccc(Br)c3)c2n1
InChIInChI=1S/C16H15BrClN3/c1-10-6-7-14-16(19-10)21(15(9-18)20-14)11(2)12-4-3-5-13(17)8-12/h3-8,11H,9H2,1-2H3
InChIKeyHNVWKLIKRJCLGX-UHFFFAOYSA-N
MW364.67 g/mol
LogP4.85
Rot. Bonds3

About 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine

3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine (PubChem CID 81139142) has the molecular formula C16H15BrClN3 and a molecular weight of 364.67 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine
PubChem CID81139142
Molecular FormulaC16H15BrClN3
Molecular Weight364.67 g/mol
Exact Mass363.01
IUPAC Name3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine
SMILESCc1ccc2nc(CCl)n(C(C)c3cccc(Br)c3)c2n1
InChIInChI=1S/C16H15BrClN3/c1-10-6-7-14-16(19-10)21(15(9-18)20-14)11(2)12-4-3-5-13(17)8-12/h3-8,11H,9H2,1-2H3
InChIKeyHNVWKLIKRJCLGX-UHFFFAOYSA-N
XLogP4.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.67
LogP ≤ 54.85
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

1-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-fluorobenzimidazole
CID 63546662
3-[1-(3-bromophenyl)ethyl]-2-(2-chloroethyl)imidazo[4,5-b]pyridine
CID 79273400
2-(chloromethyl)-3-[1-(furan-2-yl)ethyl]-5-methylimidazo[4,5-b]pyridine
CID 81136454
2-(chloromethyl)-5-methyl-3-pentan-2-ylimidazo[4,5-b]pyridine
CID 81135382
2-(chloromethyl)-3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridine
CID 81136366
3-[1-(4-bromophenyl)ethyl]-2-(chloromethyl)-6-methylimidazo[4,5-b]pyridine
CID 79279285
2-(chloromethyl)-3-(1-phenylethyl)imidazo[4,5-b]pyridine
CID 79289366
3-[2-(chloromethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-N,N-dimethylbutan-1-amine
CID 81136098
2-(chloromethyl)-5-methyl-3-(2-phenylpropyl)imidazo[4,5-b]pyridine
CID 104591923
5-methyl-3-(1-phenylethyl)imidazo[4,5-b]pyridin-2-amine
CID 81137999
2-(chloromethyl)-3-[1-(3-chlorophenyl)ethyl]-7-methylimidazo[4,5-b]pyridine
CID 79275730
6-bromo-2-(chloromethyl)-3-[1-(2-methylphenyl)ethyl]imidazo[4,5-b]pyridine
CID 79280249

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine?
The IUPAC name of 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine (CID 81139142) is 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine is Cc1ccc2nc(CCl)n(C(C)c3cccc(Br)c3)c2n1.
What is the InChIKey of 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine?
The InChIKey is HNVWKLIKRJCLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3/c1-10-6-7-14-16(19-10)21(15(9-18)20-14)11(2)12-4-3-5-13(17)8-12/h3-8,11H,9H2,1-2H3.
What are the key properties of 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine?
3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine has a molecular weight of 364.67 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)ethyl]-2-(chloromethyl)-5-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 81139142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).