2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile

C16H22N2 — CID 146636778

IUPAC2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile
SMILESCCC(C)(C)c1ccc(N2CCCC2)cc1C#N
InChIInChI=1S/C16H22N2/c1-4-16(2,3)15-8-7-14(11-13(15)12-17)18-9-5-6-10-18/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyGGWHMVBWROYREV-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.85
Rot. Bonds3

About 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile

2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile (PubChem CID 146636778) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile
PubChem CID146636778
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile
SMILESCCC(C)(C)c1ccc(N2CCCC2)cc1C#N
InChIInChI=1S/C16H22N2/c1-4-16(2,3)15-8-7-14(11-13(15)12-17)18-9-5-6-10-18/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyGGWHMVBWROYREV-UHFFFAOYSA-N
XLogP3.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile (CID 146636778) is 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile is CCC(C)(C)c1ccc(N2CCCC2)cc1C#N.
What is the InChIKey of 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile?
The InChIKey is GGWHMVBWROYREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-4-16(2,3)15-8-7-14(11-13(15)12-17)18-9-5-6-10-18/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile?
2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-5-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 146636778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).