2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile

C13H23N — CID 126977224

IUPAC2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1CC(C)CC(C)C1
InChIInChI=1S/C13H23N/c1-5-13(4,9-14)12-7-10(2)6-11(3)8-12/h10-12H,5-8H2,1-4H3
InChIKeyWWGUUJTYYNCVQF-UHFFFAOYSA-N
MW193.33 g/mol
LogP4.00
Rot. Bonds2

About 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile

2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile (PubChem CID 126977224) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile
PubChem CID126977224
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1CC(C)CC(C)C1
InChIInChI=1S/C13H23N/c1-5-13(4,9-14)12-7-10(2)6-11(3)8-12/h10-12H,5-8H2,1-4H3
InChIKeyWWGUUJTYYNCVQF-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methyl-2-pentylheptanenitrile
CID 39542
Propanedinitrile, dicyclohexyl-
CID 557872
2-Cyclohexyl-2-methylpropionitrile
CID 4100757
2,3-Dimethyl-2,3-bis(2-methylpropyl)butanedinitrile
CID 15834352
1-Methylcyclohexane-1-carbonitrile
CID 12859572
1-(2-Ethylbutyl)cyclohexanecarbonitrile
CID 44242684
5-Methyl-2-(propan-2-yl)cyclohexane-1-carbonitrile
CID 18402457
1-Ethylcyclohexane-1-carbonitrile
CID 20575451
3,3-Dimethylcyclohexane-1-carbonitrile
CID 22992894
3,5-Dimethylcyclohexane-1-carbonitrile
CID 57806763
1,4,4-Trimethylcyclohexane-1-carbonitrile
CID 65391365
2-(1-Adamantyl)butanenitrile
CID 3538754

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile?
The IUPAC name of 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile (CID 126977224) is 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile?
The canonical SMILES for 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile is CCC(C)(C#N)C1CC(C)CC(C)C1.
What is the InChIKey of 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile?
The InChIKey is WWGUUJTYYNCVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-5-13(4,9-14)12-7-10(2)6-11(3)8-12/h10-12H,5-8H2,1-4H3.
What are the key properties of 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile?
2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile has a molecular weight of 193.33 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylcyclohexyl)-2-methylbutanenitrile is sourced from PubChem (CID 126977224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).