2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile

C13H16N2O — CID 79686326

IUPAC2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile
SMILESCC1CCCN1c1ccc(OCC#N)cc1
InChIInChI=1S/C13H16N2O/c1-11-3-2-9-15(11)12-4-6-13(7-5-12)16-10-8-14/h4-7,11H,2-3,9-10H2,1H3
InChIKeyXQACTCSVEHYGLI-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.58
Rot. Bonds3

About 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile

2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile (PubChem CID 79686326) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile
PubChem CID79686326
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile
SMILESCC1CCCN1c1ccc(OCC#N)cc1
InChIInChI=1S/C13H16N2O/c1-11-3-2-9-15(11)12-4-6-13(7-5-12)16-10-8-14/h4-7,11H,2-3,9-10H2,1H3
InChIKeyXQACTCSVEHYGLI-UHFFFAOYSA-N
XLogP2.58
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile (CID 79686326) is 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile is CC1CCCN1c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile?
The InChIKey is XQACTCSVEHYGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-11-3-2-9-15(11)12-4-6-13(7-5-12)16-10-8-14/h4-7,11H,2-3,9-10H2,1H3.
What are the key properties of 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile?
2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile is sourced from PubChem (CID 79686326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).