2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile

C12H13N3 — CID 107926782

IUPAC2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile
SMILESCc1ccc(N(C)CCC#N)c(C#N)c1
InChIInChI=1S/C12H13N3/c1-10-4-5-12(11(8-10)9-14)15(2)7-3-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyAGLJCYGKHIYECV-UHFFFAOYSA-N
MW199.26 g/mol
LogP2.22
Rot. Bonds3

About 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile

2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile (PubChem CID 107926782) has the molecular formula C12H13N3 and a molecular weight of 199.26 g/mol. Its IUPAC name is 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile
PubChem CID107926782
Molecular FormulaC12H13N3
Molecular Weight199.26 g/mol
Exact Mass199.11
IUPAC Name2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile
SMILESCc1ccc(N(C)CCC#N)c(C#N)c1
InChIInChI=1S/C12H13N3/c1-10-4-5-12(11(8-10)9-14)15(2)7-3-6-13/h4-5,8H,3,7H2,1-2H3
InChIKeyAGLJCYGKHIYECV-UHFFFAOYSA-N
XLogP2.22
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(dimethylamino)propyl-methylamino]-5-methylbenzonitrile
CID 107927497
5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
CID 61283805
5-methyl-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 107927024
2-(2-cyano-N,4-dimethylanilino)acetamide
CID 107927039
2-(dipropylamino)-5-methylbenzonitrile
CID 107926828
5-chloro-2-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 63693164
3-[[5-(2,5-dimethylphenyl)pyrimidin-2-yl]-methylamino]propanenitrile
CID 116977981
2-[cyclopropyl(propyl)amino]-5-methylbenzonitrile
CID 107927022
3-(4-amino-2-iodo-N-methylanilino)propanenitrile
CID 66094757
3-(2-methoxy-N,3,5-trimethylanilino)propanenitrile
CID 115230771
3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide
CID 82990189
3-[4-(bromomethyl)-2-chloro-N-methylanilino]propanenitrile
CID 107079503

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile?
The IUPAC name of 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile (CID 107926782) is 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile?
The canonical SMILES for 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile is Cc1ccc(N(C)CCC#N)c(C#N)c1.
What is the InChIKey of 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile?
The InChIKey is AGLJCYGKHIYECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3/c1-10-4-5-12(11(8-10)9-14)15(2)7-3-6-13/h4-5,8H,3,7H2,1-2H3.
What are the key properties of 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile?
2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile has a molecular weight of 199.26 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyanoethyl(methyl)amino]-5-methylbenzonitrile is sourced from PubChem (CID 107926782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).