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

C13H14N4O — CID 114186246

IUPAC5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESCc1ccc(NCCc2nc(C)no2)c(C#N)c1
InChIInChI=1S/C13H14N4O/c1-9-3-4-12(11(7-9)8-14)15-6-5-13-16-10(2)17-18-13/h3-4,7,15H,5-6H2,1-2H3
InChIKeyHAJSQDRRFVVGNI-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.21
Rot. Bonds4

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

5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (PubChem CID 114186246) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
PubChem CID114186246
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
SMILESCc1ccc(NCCc2nc(C)no2)c(C#N)c1
InChIInChI=1S/C13H14N4O/c1-9-3-4-12(11(7-9)8-14)15-6-5-13-16-10(2)17-18-13/h3-4,7,15H,5-6H2,1-2H3
InChIKeyHAJSQDRRFVVGNI-UHFFFAOYSA-N
XLogP2.21
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 103702860
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 56787997
3-chloro-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyridine-4-carbonitrile
CID 106417648
4-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 103761486
5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 133295642
2-[2-(1H-imidazol-5-yl)ethylamino]-5-methylbenzonitrile
CID 107931307
6-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419883
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
CID 107927620
4-fluoro-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzonitrile
CID 106417211

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The IUPAC name of 5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile (CID 114186246) is 5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is Cc1ccc(NCCc2nc(C)no2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
The InChIKey is HAJSQDRRFVVGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-3-4-12(11(7-9)8-14)15-6-5-13-16-10(2)17-18-13/h3-4,7,15H,5-6H2,1-2H3.
What are the key properties of 5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile?
5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114186246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).