4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile

C13H16N2O2 — CID 80713472

IUPAC4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNC2CCOC2)cc1
InChIInChI=1S/C13H16N2O2/c14-7-10-1-3-11(4-2-10)13(16)8-15-12-5-6-17-9-12/h1-4,12-13,15-16H,5-6,8-9H2
InChIKeyUZKIVXRBXGDJAG-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.97
Rot. Bonds4

About 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile

4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile (PubChem CID 80713472) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile
PubChem CID80713472
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile
SMILESN#Cc1ccc(C(O)CNC2CCOC2)cc1
InChIInChI=1S/C13H16N2O2/c14-7-10-1-3-11(4-2-10)13(16)8-15-12-5-6-17-9-12/h1-4,12-13,15-16H,5-6,8-9H2
InChIKeyUZKIVXRBXGDJAG-UHFFFAOYSA-N
XLogP0.97
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile (CID 80713472) is 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile is N#Cc1ccc(C(O)CNC2CCOC2)cc1.
What is the InChIKey of 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile?
The InChIKey is UZKIVXRBXGDJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-7-10-1-3-11(4-2-10)13(16)8-15-12-5-6-17-9-12/h1-4,12-13,15-16H,5-6,8-9H2.
What are the key properties of 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile?
4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile has a molecular weight of 232.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile is sourced from PubChem (CID 80713472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).