4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile

C13H14N4 — CID 55114175

IUPAC4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2cc(C#N)ccc2C)[nH]1
InChIInChI=1S/C13H14N4/c1-9-3-4-11(6-14)5-13(9)16-8-12-7-15-10(2)17-12/h3-5,7,16H,8H2,1-2H3,(H,15,17)
InChIKeyGJOZRFKCAGMESH-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.51
Rot. Bonds3

About 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile

4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile (PubChem CID 55114175) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile
PubChem CID55114175
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile
SMILESCc1ncc(CNc2cc(C#N)ccc2C)[nH]1
InChIInChI=1S/C13H14N4/c1-9-3-4-11(6-14)5-13(9)16-8-12-7-15-10(2)17-12/h3-5,7,16H,8H2,1-2H3,(H,15,17)
InChIKeyGJOZRFKCAGMESH-UHFFFAOYSA-N
XLogP2.51
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methyl-1H-imidazol-5-yl)methylamino]-3-nitrobenzonitrile
CID 78965596
N,4-dimethyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzenesulfonamide
CID 62743098
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
3-[(2-aminophenyl)methylamino]-4-methylbenzonitrile
CID 66417871
4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile
CID 62102985
4-methyl-3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)benzonitrile
CID 66415469
4-methyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 62104295
3-[(1-ethylimidazol-2-yl)methylamino]-4-methylbenzonitrile
CID 62352424
4-methyl-3-(2-phenylethylamino)benzonitrile
CID 62103349
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
4-methyl-3-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 62103167
3-(furan-2-ylmethylamino)-4-methylbenzonitrile
CID 62103900

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile (CID 55114175) is 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile is Cc1ncc(CNc2cc(C#N)ccc2C)[nH]1.
What is the InChIKey of 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile?
The InChIKey is GJOZRFKCAGMESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-9-3-4-11(6-14)5-13(9)16-8-12-7-15-10(2)17-12/h3-5,7,16H,8H2,1-2H3,(H,15,17).
What are the key properties of 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile?
4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-1H-imidazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 55114175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).