2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile

C13H14N4O3 — CID 106399300

IUPAC2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCc1ncon1
InChIInChI=1S/C13H14N4O3/c14-5-10-3-1-2-4-12(10)19-8-11(18)6-15-7-13-16-9-20-17-13/h1-4,9,11,15,18H,6-8H2
InChIKeySHISSLRFZQWHNA-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.47
Rot. Bonds7

About 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile

2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile (PubChem CID 106399300) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile
PubChem CID106399300
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile
SMILESN#Cc1ccccc1OCC(O)CNCc1ncon1
InChIInChI=1S/C13H14N4O3/c14-5-10-3-1-2-4-12(10)19-8-11(18)6-15-7-13-16-9-20-17-13/h1-4,9,11,15,18H,6-8H2
InChIKeySHISSLRFZQWHNA-UHFFFAOYSA-N
XLogP0.47
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-hydroxy-3-(1,2-oxazol-5-ylmethylamino)propoxy]benzonitrile
CID 106417937
2-[3-(2,3-dihydroxypropylamino)-2-hydroxypropoxy]benzonitrile
CID 66170152
2-[3-(2,2-difluoroethylamino)-2-hydroxypropoxy]benzonitrile
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2-[2-hydroxy-3-[(1-methylpyrazol-3-yl)methylamino]propoxy]benzonitrile
CID 82873099
2-[2-hydroxy-3-[(2-hydroxy-4-methylpentyl)amino]propoxy]benzonitrile
CID 107152676
2-[3-[(4-bromo-1H-pyrazol-5-yl)methylamino]-2-hydroxypropoxy]benzonitrile
CID 139021072
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174965
2-[2-hydroxy-3-(3-methylbut-2-enylamino)propoxy]benzonitrile
CID 106188785
3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938677
2-[2-hydroxy-3-(pent-3-ynylamino)propoxy]benzonitrile
CID 116643978
2-[3-[2-(diethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 60896612
N-[2-[[3-(2-cyanophenoxy)-2-hydroxypropyl]amino]ethyl]benzenesulfonamide
CID 13030966

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile?
The IUPAC name of 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile (CID 106399300) is 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile.
What is the SMILES notation for 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile?
The canonical SMILES for 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile is N#Cc1ccccc1OCC(O)CNCc1ncon1.
What is the InChIKey of 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile?
The InChIKey is SHISSLRFZQWHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c14-5-10-3-1-2-4-12(10)19-8-11(18)6-15-7-13-16-9-20-17-13/h1-4,9,11,15,18H,6-8H2.
What are the key properties of 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile?
2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile has a molecular weight of 274.28 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(1,2,4-oxadiazol-3-ylmethylamino)propoxy]benzonitrile is sourced from PubChem (CID 106399300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).