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

C12H13BrN4 — CID 107079501

IUPAC3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc2ccccn2c1CBr
InChIInChI=1S/C12H13BrN4/c1-16(7-4-6-14)12-10(9-13)17-8-3-2-5-11(17)15-12/h2-3,5,8H,4,7,9H2,1H3
InChIKeyKSAZNNDEJGOKKJ-UHFFFAOYSA-N
MW293.17 g/mol
LogP2.58
Rot. Bonds4

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

3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile (PubChem CID 107079501) has the molecular formula C12H13BrN4 and a molecular weight of 293.17 g/mol. Its IUPAC name is 3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile
PubChem CID107079501
Molecular FormulaC12H13BrN4
Molecular Weight293.17 g/mol
Exact Mass292.03
IUPAC Name3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile
SMILESCN(CCC#N)c1nc2ccccn2c1CBr
InChIInChI=1S/C12H13BrN4/c1-16(7-4-6-14)12-10(9-13)17-8-3-2-5-11(17)15-12/h2-3,5,8H,4,7,9H2,1H3
InChIKeyKSAZNNDEJGOKKJ-UHFFFAOYSA-N
XLogP2.58
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.17
LogP ≤ 52.58
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]-cyclopropylamino]propanenitrile
CID 107081879
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
4-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]benzonitrile
CID 107083029
2-[[3-(hydroxymethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]ethanol
CID 60961309
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
3-(chloromethyl)-N,N-dimethylimidazo[1,2-a]pyridin-2-amine
CID 43478139
3-(bromomethyl)-N-(2-methoxyethyl)-N-propan-2-ylimidazo[1,2-a]pyridin-2-amine
CID 107084898
N'-[3-(2-aminoethyl)imidazo[1,2-a]pyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 55236385
[2-[butyl(methyl)amino]imidazo[1,2-a]pyridin-3-yl]methanol
CID 43478072
3-(bromomethyl)-N-methyl-N-(3-methylcyclohexyl)imidazo[1,2-a]pyridin-2-amine
CID 107081480

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile?
The IUPAC name of 3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile (CID 107079501) is 3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile is CN(CCC#N)c1nc2ccccn2c1CBr.
What is the InChIKey of 3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile?
The InChIKey is KSAZNNDEJGOKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4/c1-16(7-4-6-14)12-10(9-13)17-8-3-2-5-11(17)15-12/h2-3,5,8H,4,7,9H2,1H3.
What are the key properties of 3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile?
3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile has a molecular weight of 293.17 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(bromomethyl)imidazo[1,2-a]pyridin-2-yl]-methylamino]propanenitrile is sourced from PubChem (CID 107079501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).