2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile

C20H28N2 — CID 89154422

IUPAC2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile
SMILESCC(C#N)(C#N)Cc1ccc(C(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C20H28N2/c1-18(2,3)17(19(4,5)6)16-10-8-15(9-11-16)12-20(7,13-21)14-22/h8-11,17H,12H2,1-7H3
InChIKeyRAFQKSZGXNDDMH-UHFFFAOYSA-N
MW296.46 g/mol
LogP5.46
Rot. Bonds3

About 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile

2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile (PubChem CID 89154422) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile
PubChem CID89154422
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile
SMILESCC(C#N)(C#N)Cc1ccc(C(C(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C20H28N2/c1-18(2,3)17(19(4,5)6)16-10-8-15(9-11-16)12-20(7,13-21)14-22/h8-11,17H,12H2,1-7H3
InChIKeyRAFQKSZGXNDDMH-UHFFFAOYSA-N
XLogP5.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile?
The IUPAC name of 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile (CID 89154422) is 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile?
The canonical SMILES for 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile is CC(C#N)(C#N)Cc1ccc(C(C(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile?
The InChIKey is RAFQKSZGXNDDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-18(2,3)17(19(4,5)6)16-10-8-15(9-11-16)12-20(7,13-21)14-22/h8-11,17H,12H2,1-7H3.
What are the key properties of 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile?
2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile has a molecular weight of 296.46 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenyl]methyl]propanedinitrile is sourced from PubChem (CID 89154422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).