4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile

C16H13BrN4 — CID 107083029

IUPAC4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1nc2ccccn2c1CBr
InChIInChI=1S/C16H13BrN4/c1-20(13-7-5-12(11-18)6-8-13)16-14(10-17)21-9-3-2-4-15(21)19-16/h2-9H,10H2,1H3
InChIKeyBAEACBQMQAIQPI-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.87
Rot. Bonds3

About 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile

4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile (PubChem CID 107083029) has the molecular formula C16H13BrN4 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile
PubChem CID107083029
Molecular FormulaC16H13BrN4
Molecular Weight341.21 g/mol
Exact Mass340.03
IUPAC Name4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile
SMILESCN(c1ccc(C#N)cc1)c1nc2ccccn2c1CBr
InChIInChI=1S/C16H13BrN4/c1-20(13-7-5-12(11-18)6-8-13)16-14(10-17)21-9-3-2-4-15(21)19-16/h2-9H,10H2,1H3
InChIKeyBAEACBQMQAIQPI-UHFFFAOYSA-N
XLogP3.87
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.87
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

3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile
CID 107079501
[2-(N-methylanilino)imidazo[1,2-a]pyridin-3-yl]methanol
CID 43478062
3-(bromomethyl)-N-methyl-N-pentylimidazo[1,2-a]pyridin-2-amine
CID 107080119
3-(bromomethyl)-N-methyl-N-(3,3,3-trifluoropropyl)imidazo[1,2-a]pyridin-2-amine
CID 107084185
3-(chloromethyl)-N,N-dimethylimidazo[1,2-a]pyridin-2-amine
CID 43478139
4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]benzonitrile;hydrochloride
CID 19032464
3-(bromomethyl)-N-methyl-N-(3-methylcyclohexyl)imidazo[1,2-a]pyridin-2-amine
CID 107081480
3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-cyclopropylamino]propanenitrile
CID 107081879
3-(bromomethyl)-N-(2-methoxyethyl)-N-propan-2-ylimidazo[1,2-a]pyridin-2-amine
CID 107084898
3-(bromomethyl)-N-[(3-chlorophenyl)methyl]-N-methylimidazo[1,2-a]pyridin-2-amine
CID 107080940
3-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)imidazo[1,2-a]pyridin-2-amine
CID 107083717
2-[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]oxy-6-fluorobenzonitrile
CID 107087798

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile?
The IUPAC name of 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile (CID 107083029) is 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile is CN(c1ccc(C#N)cc1)c1nc2ccccn2c1CBr.
What is the InChIKey of 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile?
The InChIKey is BAEACBQMQAIQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4/c1-20(13-7-5-12(11-18)6-8-13)16-14(10-17)21-9-3-2-4-15(21)19-16/h2-9H,10H2,1H3.
What are the key properties of 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile?
4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile has a molecular weight of 341.21 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile is sourced from PubChem (CID 107083029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).