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

C13H14N4O — CID 106417563

IUPAC3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCc1nc(CCNc2c(C)cccc2C#N)no1
InChIInChI=1S/C13H14N4O/c1-9-4-3-5-11(8-14)13(9)15-7-6-12-16-10(2)18-17-12/h3-5,15H,6-7H2,1-2H3
InChIKeyLAEKYVHJBIXQMV-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.21
Rot. Bonds4

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

3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (PubChem CID 106417563) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
PubChem CID106417563
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCc1nc(CCNc2c(C)cccc2C#N)no1
InChIInChI=1S/C13H14N4O/c1-9-4-3-5-11(8-14)13(9)15-7-6-12-16-10(2)18-17-12/h3-5,15H,6-7H2,1-2H3
InChIKeyLAEKYVHJBIXQMV-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

3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418030
6-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbonitrile
CID 113343673
2-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185740
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
2-[2-(2-fluorophenyl)ethylamino]-3-methylbenzonitrile
CID 107106323
3-methyl-2-[2-(1,3-thiazol-4-yl)ethylamino]benzonitrile
CID 107106915
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
CID 107111346
2-(hex-5-ynylamino)-3-methylbenzonitrile
CID 106213521
3-methyl-2-(2-morpholin-4-ylethylamino)benzonitrile
CID 107106367
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 114183772
3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185745

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (CID 106417563) is 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is Cc1nc(CCNc2c(C)cccc2C#N)no1.
What is the InChIKey of 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The InChIKey is LAEKYVHJBIXQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-4-3-5-11(8-14)13(9)15-7-6-12-16-10(2)18-17-12/h3-5,15H,6-7H2,1-2H3.
What are the key properties of 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-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 3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106417563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).