2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile

C16H23N — CID 117048002

IUPAC2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile
SMILESCC(C)C(C)(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N/c1-12(2)16(6,11-17)14-9-7-13(8-10-14)15(3,4)5/h7-10,12H,1-6H3
InChIKeyUNIAPILQJXMQGJ-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.42
Rot. Bonds2

About 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile

2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile (PubChem CID 117048002) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile
PubChem CID117048002
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile
SMILESCC(C)C(C)(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23N/c1-12(2)16(6,11-17)14-9-7-13(8-10-14)15(3,4)5/h7-10,12H,1-6H3
InChIKeyUNIAPILQJXMQGJ-UHFFFAOYSA-N
XLogP4.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile 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

2-(6-chloro-3-pyridinyl)-2,3-dimethylbutanenitrile
CID 87171702
1-tert-butyl-4-(2,3-dimethylbutan-2-yl)benzene;ethane
CID 145287481
2-(4-tert-butylphenyl)-2-[2-(dimethylamino)ethyl]-3-methylbutanenitrile
CID 26908
2-(4-tert-butylphenyl)-2-methylbutanenitrile
CID 117047788
2-(4-tert-butylphenyl)-3-methylbutan-2-amine
CID 62548190
1,4-ditert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 162101087
4,5-bis[(4-tert-butylphenyl)sulfanyl]benzene-1,2-dicarbonitrile
CID 135071934
ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
(Z)-2-(4-tert-butylphenyl)-4-methylpent-2-enenitrile
CID 82081213
2-(4-tert-butylphenyl)sulfanylbenzonitrile
CID 15643695
cumene;1,4-ditert-butylbenzene;2,2-dimethylpropanedinitrile;methane;2-phenylpropan-2-ylbenzene
CID 161156654

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile (CID 117048002) is 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile is CC(C)C(C)(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile?
The InChIKey is UNIAPILQJXMQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-12(2)16(6,11-17)14-9-7-13(8-10-14)15(3,4)5/h7-10,12H,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile?
2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile has a molecular weight of 229.37 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2,3-dimethylbutanenitrile is sourced from PubChem (CID 117048002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).