3,4,5-tri(propan-2-yl)benzonitrile

C16H23N — CID 142404502

IUPAC3,4,5-tri(propan-2-yl)benzonitrile
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1C(C)C
InChIInChI=1S/C16H23N/c1-10(2)14-7-13(9-17)8-15(11(3)4)16(14)12(5)6/h7-8,10-12H,1-6H3
InChIKeyAYINHBYSAQZJGZ-UHFFFAOYSA-N
MW229.37 g/mol
LogP4.93
Rot. Bonds3

About 3,4,5-tri(propan-2-yl)benzonitrile

3,4,5-tri(propan-2-yl)benzonitrile (PubChem CID 142404502) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 3,4,5-tri(propan-2-yl)benzonitrile.

Molecular Properties

Compound Name3,4,5-tri(propan-2-yl)benzonitrile
PubChem CID142404502
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name3,4,5-tri(propan-2-yl)benzonitrile
SMILESCC(C)c1cc(C#N)cc(C(C)C)c1C(C)C
InChIInChI=1S/C16H23N/c1-10(2)14-7-13(9-17)8-15(11(3)4)16(14)12(5)6/h7-8,10-12H,1-6H3
InChIKeyAYINHBYSAQZJGZ-UHFFFAOYSA-N
XLogP4.93
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 ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-tri(propan-2-yl)benzonitrile?
The IUPAC name of 3,4,5-tri(propan-2-yl)benzonitrile (CID 142404502) is 3,4,5-tri(propan-2-yl)benzonitrile.
What is the SMILES notation for 3,4,5-tri(propan-2-yl)benzonitrile?
The canonical SMILES for 3,4,5-tri(propan-2-yl)benzonitrile is CC(C)c1cc(C#N)cc(C(C)C)c1C(C)C.
What is the InChIKey of 3,4,5-tri(propan-2-yl)benzonitrile?
The InChIKey is AYINHBYSAQZJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-10(2)14-7-13(9-17)8-15(11(3)4)16(14)12(5)6/h7-8,10-12H,1-6H3.
What are the key properties of 3,4,5-tri(propan-2-yl)benzonitrile?
3,4,5-tri(propan-2-yl)benzonitrile has a molecular weight of 229.37 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tri(propan-2-yl)benzonitrile is sourced from PubChem (CID 142404502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).