4,5-diethyl-2-propan-2-ylbenzonitrile

C14H19N — CID 71134969

IUPAC4,5-diethyl-2-propan-2-ylbenzonitrile
SMILESCCc1cc(C#N)c(C(C)C)cc1CC
InChIInChI=1S/C14H19N/c1-5-11-7-13(9-15)14(10(3)4)8-12(11)6-2/h7-8,10H,5-6H2,1-4H3
InChIKeyQAQCHNKLDFJVCU-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.81
Rot. Bonds3

About 4,5-diethyl-2-propan-2-ylbenzonitrile

4,5-diethyl-2-propan-2-ylbenzonitrile (PubChem CID 71134969) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 4,5-diethyl-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4,5-diethyl-2-propan-2-ylbenzonitrile
PubChem CID71134969
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name4,5-diethyl-2-propan-2-ylbenzonitrile
SMILESCCc1cc(C#N)c(C(C)C)cc1CC
InChIInChI=1S/C14H19N/c1-5-11-7-13(9-15)14(10(3)4)8-12(11)6-2/h7-8,10H,5-6H2,1-4H3
InChIKeyQAQCHNKLDFJVCU-UHFFFAOYSA-N
XLogP3.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4,5-diethyl-2-propan-2-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;5-ethyl-2-fluoro-4-propan-2-ylbenzonitrile
CID 171820433
methyl 2-[5-cyano-4-(difluoromethyl)-2-ethylphenyl]acetate
CID 134613383
2-amino-4,5-diethylbenzonitrile
CID 91354331
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile
CID 171515760
4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile
CID 130033869
4-tert-butyl-6-propan-2-ylbenzene-1,3-dicarbonitrile
CID 139402598
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117291504
2,6-diethyl-4-propan-2-ylbenzonitrile
CID 134444218
5-cyano-4-(difluoromethyl)-2-ethylbenzenesulfonyl chloride
CID 131468276
3-ethyl-2-fluoro-4-methyl-5-propan-2-ylbenzonitrile
CID 153390001
5-(chloromethyl)-2-propan-2-ylbenzonitrile
CID 58020865

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-2-propan-2-ylbenzonitrile?
The IUPAC name of 4,5-diethyl-2-propan-2-ylbenzonitrile (CID 71134969) is 4,5-diethyl-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 4,5-diethyl-2-propan-2-ylbenzonitrile?
The canonical SMILES for 4,5-diethyl-2-propan-2-ylbenzonitrile is CCc1cc(C#N)c(C(C)C)cc1CC.
What is the InChIKey of 4,5-diethyl-2-propan-2-ylbenzonitrile?
The InChIKey is QAQCHNKLDFJVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-5-11-7-13(9-15)14(10(3)4)8-12(11)6-2/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 4,5-diethyl-2-propan-2-ylbenzonitrile?
4,5-diethyl-2-propan-2-ylbenzonitrile has a molecular weight of 201.31 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 71134969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).