2-(4-pyrrolidin-1-ylphenyl)propanenitrile

C13H16N2 — CID 117047484

IUPAC2-(4-pyrrolidin-1-ylphenyl)propanenitrile
SMILESCC(C#N)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H16N2/c1-11(10-14)12-4-6-13(7-5-12)15-8-2-3-9-15/h4-7,11H,2-3,8-9H2,1H3
InChIKeyUCTZGKDFYWHEIZ-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.91
Rot. Bonds2

About 2-(4-pyrrolidin-1-ylphenyl)propanenitrile

2-(4-pyrrolidin-1-ylphenyl)propanenitrile (PubChem CID 117047484) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylphenyl)propanenitrile.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylphenyl)propanenitrile
PubChem CID117047484
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name2-(4-pyrrolidin-1-ylphenyl)propanenitrile
SMILESCC(C#N)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C13H16N2/c1-11(10-14)12-4-6-13(7-5-12)15-8-2-3-9-15/h4-7,11H,2-3,8-9H2,1H3
InChIKeyUCTZGKDFYWHEIZ-UHFFFAOYSA-N
XLogP2.91
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)propanenitrile?
The IUPAC name of 2-(4-pyrrolidin-1-ylphenyl)propanenitrile (CID 117047484) is 2-(4-pyrrolidin-1-ylphenyl)propanenitrile.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylphenyl)propanenitrile?
The canonical SMILES for 2-(4-pyrrolidin-1-ylphenyl)propanenitrile is CC(C#N)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylphenyl)propanenitrile?
The InChIKey is UCTZGKDFYWHEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2/c1-11(10-14)12-4-6-13(7-5-12)15-8-2-3-9-15/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 2-(4-pyrrolidin-1-ylphenyl)propanenitrile?
2-(4-pyrrolidin-1-ylphenyl)propanenitrile has a molecular weight of 200.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylphenyl)propanenitrile is sourced from PubChem (CID 117047484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).