2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile

C13H16N2O2 — CID 171871499

IUPAC2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccccc1N1CCCC1
InChIInChI=1S/C13H16N2O2/c14-9-12(16)13(17)10-5-1-2-6-11(10)15-7-3-4-8-15/h1-2,5-6,12-13,16-17H,3-4,7-8H2
InChIKeyDYAFBFTWNIMCON-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.20
Rot. Bonds3

About 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile

2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile (PubChem CID 171871499) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile
PubChem CID171871499
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccccc1N1CCCC1
InChIInChI=1S/C13H16N2O2/c14-9-12(16)13(17)10-5-1-2-6-11(10)15-7-3-4-8-15/h1-2,5-6,12-13,16-17H,3-4,7-8H2
InChIKeyDYAFBFTWNIMCON-UHFFFAOYSA-N
XLogP1.20
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

3-(methylamino)-1-(2-pyrrolidin-1-ylphenyl)propane-1,2-diol
CID 171859195
2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propanenitrile
CID 171871500
1-(2-propan-2-ylphenyl)pyrrolidine
CID 10607693
2,3-dihydroxy-3-(4-piperidin-1-ylphenyl)propanenitrile
CID 171871508
(1R)-1-(2-piperidin-1-ylphenyl)propan-1-ol
CID 103959701
2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile
CID 171871056
1-[2-(azepan-1-yl)phenyl]ethanamine
CID 10680362
(1R)-1-[2-(azocan-1-yl)phenyl]ethanamine
CID 28801549
S-[2,3-dihydroxy-3-(2-piperidin-1-ylphenyl)propyl] ethanethioate
CID 170822758
2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile
CID 171871029
(1S)-1-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanol
CID 63370963
phenyl-(2-pyrrolidin-1-ylphenyl)methanamine;hydrochloride
CID 135262853

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile (CID 171871499) is 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile is N#CC(O)C(O)c1ccccc1N1CCCC1.
What is the InChIKey of 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile?
The InChIKey is DYAFBFTWNIMCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-9-12(16)13(17)10-5-1-2-6-11(10)15-7-3-4-8-15/h1-2,5-6,12-13,16-17H,3-4,7-8H2.
What are the key properties of 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile?
2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile has a molecular weight of 232.28 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(2-pyrrolidin-1-ylphenyl)propanenitrile is sourced from PubChem (CID 171871499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).