3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile

C16H22N2 — CID 83228008

IUPAC3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile
SMILESCCC1CCC(C)N1CC(C#N)c1ccccc1
InChIInChI=1S/C16H22N2/c1-3-16-10-9-13(2)18(16)12-15(11-17)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-10,12H2,1-2H3
InChIKeyKOROMZCETNTSHV-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.56
Rot. Bonds4

About 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile

3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile (PubChem CID 83228008) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile
PubChem CID83228008
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile
SMILESCCC1CCC(C)N1CC(C#N)c1ccccc1
InChIInChI=1S/C16H22N2/c1-3-16-10-9-13(2)18(16)12-15(11-17)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-10,12H2,1-2H3
InChIKeyKOROMZCETNTSHV-UHFFFAOYSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile?
The IUPAC name of 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile (CID 83228008) is 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile?
The canonical SMILES for 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile is CCC1CCC(C)N1CC(C#N)c1ccccc1.
What is the InChIKey of 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile?
The InChIKey is KOROMZCETNTSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-3-16-10-9-13(2)18(16)12-15(11-17)14-7-5-4-6-8-14/h4-8,13,15-16H,3,9-10,12H2,1-2H3.
What are the key properties of 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile?
3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile has a molecular weight of 242.37 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-phenylpropanenitrile is sourced from PubChem (CID 83228008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).