2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine

C12H16BrClN4 — CID 79302121

IUPAC2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCn1c(CCl)nc2cc(Br)cnc21
InChIInChI=1S/C12H16BrClN4/c1-3-17(2)4-5-18-11(7-14)16-10-6-9(13)8-15-12(10)18/h6,8H,3-5,7H2,1-2H3
InChIKeyYSHVGXXOKLGNJW-UHFFFAOYSA-N
MW331.65 g/mol
LogP2.88
Rot. Bonds5

About 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine

2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine (PubChem CID 79302121) has the molecular formula C12H16BrClN4 and a molecular weight of 331.65 g/mol. Its IUPAC name is 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine.

Molecular Properties

Compound Name2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine
PubChem CID79302121
Molecular FormulaC12H16BrClN4
Molecular Weight331.65 g/mol
Exact Mass330.02
IUPAC Name2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine
SMILESCCN(C)CCn1c(CCl)nc2cc(Br)cnc21
InChIInChI=1S/C12H16BrClN4/c1-3-17(2)4-5-18-11(7-14)16-10-6-9(13)8-15-12(10)18/h6,8H,3-5,7H2,1-2H3
InChIKeyYSHVGXXOKLGNJW-UHFFFAOYSA-N
XLogP2.88
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-diethylethanamine
CID 79302167
6-bromo-2-(chloromethyl)-3-(3-propoxypropyl)imidazo[4,5-b]pyridine
CID 82944313
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-dimethylacetamide
CID 79302530
N-[2-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-N-methylpropan-2-amine
CID 79302404
3-[6-bromo-2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-N,N-diethylpropan-1-amine
CID 79280592
6-bromo-2-(chloromethyl)-3-(4,4,4-trifluorobutyl)imidazo[4,5-b]pyridine
CID 113327887
6-bromo-2-(chloromethyl)-3-[(1-ethylcyclopropyl)methyl]imidazo[4,5-b]pyridine
CID 114101198
5-[2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 106420373
6-bromo-2-(chloromethyl)-3-(2-methoxy-2-methylpropyl)imidazo[4,5-b]pyridine
CID 104763494
6-bromo-2-(chloromethyl)-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridine
CID 79302090
6-bromo-2-(chloromethyl)-3-(2-thiophen-3-ylethyl)imidazo[4,5-b]pyridine
CID 79301975
6-bromo-2-(chloromethyl)-3-[(4,5-dimethylthiophen-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79302700

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine?
The IUPAC name of 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine (CID 79302121) is 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine.
What is the SMILES notation for 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine?
The canonical SMILES for 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine is CCN(C)CCn1c(CCl)nc2cc(Br)cnc21.
What is the InChIKey of 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine?
The InChIKey is YSHVGXXOKLGNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN4/c1-3-17(2)4-5-18-11(7-14)16-10-6-9(13)8-15-12(10)18/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine?
2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine has a molecular weight of 331.65 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylethanamine is sourced from PubChem (CID 79302121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).