2-(5-tert-butyl-2-methylphenyl)pentanenitrile

C16H23N — CID 82081697

IUPAC2-(5-tert-butyl-2-methylphenyl)pentanenitrile
SMILESCCCC(C#N)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H23N/c1-6-7-13(11-17)15-10-14(16(3,4)5)9-8-12(15)2/h8-10,13H,6-7H2,1-5H3
InChIKeyALBYYGFXCRVLAD-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.70
Rot. Bonds3

About 2-(5-tert-butyl-2-methylphenyl)pentanenitrile

2-(5-tert-butyl-2-methylphenyl)pentanenitrile (PubChem CID 82081697) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)pentanenitrile.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)pentanenitrile
PubChem CID82081697
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-(5-tert-butyl-2-methylphenyl)pentanenitrile
SMILESCCCC(C#N)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H23N/c1-6-7-13(11-17)15-10-14(16(3,4)5)9-8-12(15)2/h8-10,13H,6-7H2,1-5H3
InChIKeyALBYYGFXCRVLAD-UHFFFAOYSA-N
XLogP4.70
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)pentanenitrile?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)pentanenitrile (CID 82081697) is 2-(5-tert-butyl-2-methylphenyl)pentanenitrile.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)pentanenitrile?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)pentanenitrile is CCCC(C#N)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)pentanenitrile?
The InChIKey is ALBYYGFXCRVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-6-7-13(11-17)15-10-14(16(3,4)5)9-8-12(15)2/h8-10,13H,6-7H2,1-5H3.
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)pentanenitrile?
2-(5-tert-butyl-2-methylphenyl)pentanenitrile has a molecular weight of 229.37 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)pentanenitrile is sourced from PubChem (CID 82081697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).