3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile

C16H20N2O — CID 62037407

IUPAC3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile
SMILESCc1ccc(C(=O)CN(CCC#N)C2CC2)c(C)c1
InChIInChI=1S/C16H20N2O/c1-12-4-7-15(13(2)10-12)16(19)11-18(9-3-8-17)14-5-6-14/h4,7,10,14H,3,5-6,9,11H2,1-2H3
InChIKeyNVUCFKVHKLKJSB-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.86
Rot. Bonds6

About 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile

3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile (PubChem CID 62037407) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile
PubChem CID62037407
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile
SMILESCc1ccc(C(=O)CN(CCC#N)C2CC2)c(C)c1
InChIInChI=1S/C16H20N2O/c1-12-4-7-15(13(2)10-12)16(19)11-18(9-3-8-17)14-5-6-14/h4,7,10,14H,3,5-6,9,11H2,1-2H3
InChIKeyNVUCFKVHKLKJSB-UHFFFAOYSA-N
XLogP2.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-[2-(2,4-dichlorophenyl)-2-oxoethyl]amino]propanenitrile
CID 62036058
2-[cyclopropyl(propyl)amino]-1-(2,5-dimethylphenyl)ethanone
CID 43795464
N,N-bis(2-cyanoethyl)-2,4-dimethylbenzamide
CID 51180457
3-[cyclopropyl-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]amino]propanenitrile
CID 62036641
5-(2,4-dimethylphenyl)-5-oxopentanenitrile
CID 82076507
N-(2-cyanoethyl)-N-cyclopropyl-2-(2,5-dimethylphenyl)acetamide
CID 62539671
2-[cyclopropyl(propyl)amino]-1-(2,4,5-trimethylphenyl)ethanone
CID 43795545
2-[cyclopropyl(2-hydroxyethyl)amino]-1-(2,4,5-trimethylphenyl)ethanone
CID 62029955
1-(2,4-dimethylphenyl)-2-[methyl(oxan-4-yl)amino]ethanone
CID 43797441
2-[2-(dimethylamino)ethyl-methylamino]-1-(2,4-dimethylphenyl)ethanone
CID 63701271
2-[2-cyanoethyl(cyclopropyl)amino]-N-phenylacetamide
CID 54982622
4-[[2-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]benzonitrile
CID 62982219

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile (CID 62037407) is 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile is Cc1ccc(C(=O)CN(CCC#N)C2CC2)c(C)c1.
What is the InChIKey of 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile?
The InChIKey is NVUCFKVHKLKJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-4-7-15(13(2)10-12)16(19)11-18(9-3-8-17)14-5-6-14/h4,7,10,14H,3,5-6,9,11H2,1-2H3.
What are the key properties of 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile?
3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile has a molecular weight of 256.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2,4-dimethylphenyl)-2-oxoethyl]amino]propanenitrile is sourced from PubChem (CID 62037407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).