4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile

C18H18N2O — CID 62982219

IUPAC4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile
SMILESCc1ccc(C(=O)CN(C)c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C18H18N2O/c1-13-4-9-17(14(2)10-13)18(21)12-20(3)16-7-5-15(11-19)6-8-16/h4-10H,12H2,1-3H3
InChIKeyYLOOMCIKUOFHLW-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.49
Rot. Bonds4

About 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile

4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile (PubChem CID 62982219) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile
PubChem CID62982219
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile
SMILESCc1ccc(C(=O)CN(C)c2ccc(C#N)cc2)c(C)c1
InChIInChI=1S/C18H18N2O/c1-13-4-9-17(14(2)10-13)18(21)12-20(3)16-7-5-15(11-19)6-8-16/h4-10H,12H2,1-3H3
InChIKeyYLOOMCIKUOFHLW-UHFFFAOYSA-N
XLogP3.49
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-cyanophenyl)-N,2,4-trimethylbenzamide
CID 62982931
4-[[2-(3,4-difluorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982058
4-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62981009
4-[2-(N-methylanilino)acetyl]benzonitrile
CID 43227448
N-(4-cyanophenyl)-2-(2,5-dimethylphenyl)-N-methylacetamide
CID 62981903
5-(2,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076507
2-[2-(dimethylamino)ethyl-methylamino]-1-(2,4-dimethylphenyl)ethanone
CID 63701271
N-(4-cyanophenyl)-4-hydroxy-N,2-dimethylbenzamide
CID 107671429
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
propan-2-yl 2-(4-cyano-N-methylanilino)acetate
CID 62971958
2-[butyl(methyl)amino]-1-(2,4-dimethylphenyl)ethanone
CID 43219658
1-(2,4-dimethylphenyl)-2-[methyl(2-methylbutan-2-yl)amino]ethanone
CID 63965525

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile?
The IUPAC name of 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile (CID 62982219) is 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile is Cc1ccc(C(=O)CN(C)c2ccc(C#N)cc2)c(C)c1.
What is the InChIKey of 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile?
The InChIKey is YLOOMCIKUOFHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-4-9-17(14(2)10-13)18(21)12-20(3)16-7-5-15(11-19)6-8-16/h4-10H,12H2,1-3H3.
What are the key properties of 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile?
4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile is sourced from PubChem (CID 62982219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).