5-(2-methylpropyl)-2-propan-2-ylbenzonitrile

C14H19N — CID 166962832

IUPAC5-(2-methylpropyl)-2-propan-2-ylbenzonitrile
SMILESCC(C)Cc1ccc(C(C)C)c(C#N)c1
InChIInChI=1S/C14H19N/c1-10(2)7-12-5-6-14(11(3)4)13(8-12)9-15/h5-6,8,10-11H,7H2,1-4H3
InChIKeyGSTBWGOGVZMIKX-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.88
Rot. Bonds3

About 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile

5-(2-methylpropyl)-2-propan-2-ylbenzonitrile (PubChem CID 166962832) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name5-(2-methylpropyl)-2-propan-2-ylbenzonitrile
PubChem CID166962832
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name5-(2-methylpropyl)-2-propan-2-ylbenzonitrile
SMILESCC(C)Cc1ccc(C(C)C)c(C#N)c1
InChIInChI=1S/C14H19N/c1-10(2)7-12-5-6-14(11(3)4)13(8-12)9-15/h5-6,8,10-11H,7H2,1-4H3
InChIKeyGSTBWGOGVZMIKX-UHFFFAOYSA-N
XLogP3.88
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(chloromethyl)-2-propan-2-ylbenzonitrile
CID 58020865
5-amino-2-propan-2-ylbenzonitrile
CID 118986729
5-[2-[5-methyl-3-(2-methylpropoxy)pyrazol-1-yl]propyl]-2-propan-2-ylbenzonitrile
CID 130223800
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
4-[2-(2,3-difluorophenyl)propyl]-2-propan-2-ylbenzonitrile
CID 162751752
[3-cyano-4-(difluoromethyl)phenyl]methyl-(2-methylpropyl)azanide
CID 151666122
4,5-di(propan-2-yl)benzene-1,2-dicarbonitrile
CID 122607615
3-(2-methylpropyl)benzonitrile
CID 19024755
5-(1,1-difluoroethyl)-2-propan-2-ylbenzonitrile
CID 158090877
5-fluoro-2-[4-(2-methylpropyl)phenyl]benzonitrile
CID 166549498
4-(2-methylpropyl)-2-pyrrolidin-3-ylbenzonitrile
CID 167443572
4,5-diethyl-2-propan-2-ylbenzonitrile
CID 71134969

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile?
The IUPAC name of 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile (CID 166962832) is 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile.
What is the SMILES notation for 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile?
The canonical SMILES for 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile is CC(C)Cc1ccc(C(C)C)c(C#N)c1.
What is the InChIKey of 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile?
The InChIKey is GSTBWGOGVZMIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-10(2)7-12-5-6-14(11(3)4)13(8-12)9-15/h5-6,8,10-11H,7H2,1-4H3.
What are the key properties of 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile?
5-(2-methylpropyl)-2-propan-2-ylbenzonitrile has a molecular weight of 201.31 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-2-propan-2-ylbenzonitrile is sourced from PubChem (CID 166962832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).