4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile

C15H19N3 — CID 81274169

IUPAC4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile
SMILESCc1cc(N(CCC#N)CC(C)C)ccc1C#N
InChIInChI=1S/C15H19N3/c1-12(2)11-18(8-4-7-16)15-6-5-14(10-17)13(3)9-15/h5-6,9,12H,4,8,11H2,1-3H3
InChIKeyMVAZXYKICYHYQJ-UHFFFAOYSA-N
MW241.34 g/mol
LogP3.24
Rot. Bonds5

About 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile

4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile (PubChem CID 81274169) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile
PubChem CID81274169
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile
SMILESCc1cc(N(CCC#N)CC(C)C)ccc1C#N
InChIInChI=1S/C15H19N3/c1-12(2)11-18(8-4-7-16)15-6-5-14(10-17)13(3)9-15/h5-6,9,12H,4,8,11H2,1-3H3
InChIKeyMVAZXYKICYHYQJ-UHFFFAOYSA-N
XLogP3.24
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 62944335
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylbenzonitrile
CID 107479609
3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid
CID 81274416
2-methyl-4-[methyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 81281823
2-methyl-4-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 81281924
4-cyano-3-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 106833094
3-[3-(ethylamino)-N-(2-methylpropyl)-5-nitroanilino]propanenitrile
CID 80790276
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile
CID 80738390
3-[4-[(1R)-1-aminoethyl]-2-fluoro-N-(2-methylpropyl)anilino]propanenitrile
CID 63368817
2-amino-5-[bis(3-methylbutyl)amino]benzonitrile
CID 107869201
3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile
CID 114846568

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile?
The IUPAC name of 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile (CID 81274169) is 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile?
The canonical SMILES for 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile is Cc1cc(N(CCC#N)CC(C)C)ccc1C#N.
What is the InChIKey of 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile?
The InChIKey is MVAZXYKICYHYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-12(2)11-18(8-4-7-16)15-6-5-14(10-17)13(3)9-15/h5-6,9,12H,4,8,11H2,1-3H3.
What are the key properties of 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile?
4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile has a molecular weight of 241.34 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyanoethyl(2-methylpropyl)amino]-2-methylbenzonitrile is sourced from PubChem (CID 81274169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).