3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile

C16H22N2O — CID 62036198

IUPAC3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(=O)c1cc(C)ccc1C)CC(C)C#N
InChIInChI=1S/C16H22N2O/c1-5-18(10-13(3)9-17)11-16(19)15-8-12(2)6-7-14(15)4/h6-8,13H,5,10-11H2,1-4H3
InChIKeyDQASEKQILYKBQU-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.97
Rot. Bonds6

About 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile

3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 62036198) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
PubChem CID62036198
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(=O)c1cc(C)ccc1C)CC(C)C#N
InChIInChI=1S/C16H22N2O/c1-5-18(10-13(3)9-17)11-16(19)15-8-12(2)6-7-14(15)4/h6-8,13H,5,10-11H2,1-4H3
InChIKeyDQASEKQILYKBQU-UHFFFAOYSA-N
XLogP2.97
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dimethylphenyl)-2-[ethyl(2-methylbutyl)amino]ethanone
CID 79476690
1-(2,5-dimethylphenyl)-2-[ethyl(2-ethylbutyl)amino]ethanone
CID 63565743
3-[ethyl-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]-2-methylpropanenitrile
CID 62036399
3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036012
4-[2-[2-cyanopropyl(ethyl)amino]acetyl]benzonitrile
CID 62034878
2-[ethyl(2-methylpropyl)amino]-1-(2,4,5-trimethylphenyl)ethanone
CID 43795911
1-(2,5-dimethylphenyl)-2-[methyl(pentan-2-yl)amino]ethanone
CID 43796904
N-(2-cyanopropyl)-N-ethyl-2-methoxy-5-methylbenzamide
CID 62503366
2-[butyl(2-hydroxyethyl)amino]-1-(2,5-dimethylphenyl)ethanone
CID 62051512
1-(2,5-dimethylphenyl)-2-[methyl(2-methylbutan-2-yl)amino]ethanone
CID 63964640
N-(2-cyanopropyl)-2-(2,5-dimethylphenyl)-N-methylacetamide
CID 62539504
2-[2-cyanopropyl(ethyl)amino]-N,N-diethylacetamide
CID 60585362

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile (CID 62036198) is 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile is CCN(CC(=O)c1cc(C)ccc1C)CC(C)C#N.
What is the InChIKey of 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is DQASEKQILYKBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-18(10-13(3)9-17)11-16(19)15-8-12(2)6-7-14(15)4/h6-8,13H,5,10-11H2,1-4H3.
What are the key properties of 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile?
3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 258.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 62036198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).