2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile

C13H16N2O — CID 117028581

IUPAC2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCC1CCO
InChIInChI=1S/C13H16N2O/c14-10-11-4-1-2-6-13(11)15-8-3-5-12(15)7-9-16/h1-2,4,6,12,16H,3,5,7-9H2
InChIKeyVSYWBFRJFGGOLE-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.91
Rot. Bonds3

About 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile

2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 117028581) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID117028581
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCCC1CCO
InChIInChI=1S/C13H16N2O/c14-10-11-4-1-2-6-13(11)15-8-3-5-12(15)7-9-16/h1-2,4,6,12,16H,3,5,7-9H2
InChIKeyVSYWBFRJFGGOLE-UHFFFAOYSA-N
XLogP1.91
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-ethylphenyl)pyrrolidin-2-yl]ethanol
CID 117028523
2-[2-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 55167783
2-[1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-yl]ethanol
CID 117028559
2-[2-(2-hydroxyethyl)piperidin-1-yl]benzoic acid
CID 62230001
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
N-[1-(2-cyanophenyl)piperidin-2-yl]-2-hydroxyacetamide
CID 70365736
N'-hydroxy-2-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 43199962
2-[2-(4-bromophenyl)pyrrolidin-1-yl]benzonitrile
CID 84608155
5-[2-(2-hydroxyethyl)piperidin-1-yl]-2-nitrobenzonitrile
CID 115500609
2-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-2-yl]ethanol
CID 61146696
2-[1-(3-amino-2-nitrophenyl)piperidin-2-yl]ethanol
CID 80767784
2-fluoro-3-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103886136

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile (CID 117028581) is 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile is N#Cc1ccccc1N1CCCC1CCO.
What is the InChIKey of 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is VSYWBFRJFGGOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c14-10-11-4-1-2-6-13(11)15-8-3-5-12(15)7-9-16/h1-2,4,6,12,16H,3,5,7-9H2.
What are the key properties of 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile?
2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 117028581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).