2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile

C14H16N4O2 — CID 106416997

IUPAC2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCOc1cc(CNCCc2nc(C)no2)ccc1C#N
InChIInChI=1S/C14H16N4O2/c1-10-17-14(20-18-10)5-6-16-9-11-3-4-12(8-15)13(7-11)19-2/h3-4,7,16H,5-6,9H2,1-2H3
InChIKeyCGEHHNGDHGPLPY-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.59
Rot. Bonds6

About 2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile

2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile (PubChem CID 106416997) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
PubChem CID106416997
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
SMILESCOc1cc(CNCCc2nc(C)no2)ccc1C#N
InChIInChI=1S/C14H16N4O2/c1-10-17-14(20-18-10)5-6-16-9-11-3-4-12(8-15)13(7-11)19-2/h3-4,7,16H,5-6,9H2,1-2H3
InChIKeyCGEHHNGDHGPLPY-UHFFFAOYSA-N
XLogP1.59
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.59
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-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106400076
4-methoxy-3-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106416355
4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
3-fluoro-5-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417301
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
2-(4-methoxyphenyl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 106416674
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile (CID 106416997) is 2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile is COc1cc(CNCCc2nc(C)no2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
The InChIKey is CGEHHNGDHGPLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10-17-14(20-18-10)5-6-16-9-11-3-4-12(8-15)13(7-11)19-2/h3-4,7,16H,5-6,9H2,1-2H3.
What are the key properties of 2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile?
2-methoxy-4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile has a molecular weight of 272.31 g/mol, XLogP of 1.59, 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-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 106416997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).