2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile

C13H14N4O2 — CID 106400076

IUPAC2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCOc1cc(CNCCc2ncno2)ccc1C#N
InChIInChI=1S/C13H14N4O2/c1-18-12-6-10(2-3-11(12)7-14)8-15-5-4-13-16-9-17-19-13/h2-3,6,9,15H,4-5,8H2,1H3
InChIKeyJORCRMMOJJNSFT-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.28
Rot. Bonds6

About 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile

2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile (PubChem CID 106400076) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
PubChem CID106400076
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCOc1cc(CNCCc2ncno2)ccc1C#N
InChIInChI=1S/C13H14N4O2/c1-18-12-6-10(2-3-11(12)7-14)8-15-5-4-13-16-9-17-19-13/h2-3,6,9,15H,4-5,8H2,1H3
InChIKeyJORCRMMOJJNSFT-UHFFFAOYSA-N
XLogP1.28
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416997
4-methoxy-3-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106399512
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
2-methoxy-4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzonitrile
CID 106787489
2-methoxy-4-[(2-phenoxyethylamino)methyl]benzonitrile
CID 106787317
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744723
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
4-[(but-2-ynylamino)methyl]-2-methoxybenzonitrile
CID 106787840
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936
N-[(3-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-5-yl)ethanamine
CID 103744689

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile (CID 106400076) is 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile is COc1cc(CNCCc2ncno2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The InChIKey is JORCRMMOJJNSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-18-12-6-10(2-3-11(12)7-14)8-15-5-4-13-16-9-17-19-13/h2-3,6,9,15H,4-5,8H2,1H3.
What are the key properties of 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 106400076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).