4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile

C14H16N4O — CID 134018323

IUPAC4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
SMILESCC(C)Cc1noc(CNc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H16N4O/c1-10(2)7-13-17-14(19-18-13)9-16-12-5-3-11(8-15)4-6-12/h3-6,10,16H,7,9H2,1-2H3
InChIKeyZQSVINGIITVIKS-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.75
Rot. Bonds5

About 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile

4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile (PubChem CID 134018323) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
PubChem CID134018323
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
SMILESCC(C)Cc1noc(CNc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H16N4O/c1-10(2)7-13-17-14(19-18-13)9-16-12-5-3-11(8-15)4-6-12/h3-6,10,16H,7,9H2,1-2H3
InChIKeyZQSVINGIITVIKS-UHFFFAOYSA-N
XLogP2.75
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethoxy)aniline
CID 154834769
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]benzonitrile
CID 47283180
4-methyl-N-[2-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 54924497
N-(1-hydroxybutan-2-yl)-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 111022244
3-chloro-4-ethoxy-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 154834758
4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
CID 47153889
4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
CID 71850887
N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 60724943
N-(2-hydroxyethyl)-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzamide
CID 111461720
4-chloro-N-[[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 79078244
3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 113233905
N,N,4-trimethyl-3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzenesulfonamide
CID 134018234

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile?
The IUPAC name of 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile (CID 134018323) is 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile.
What is the SMILES notation for 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile?
The canonical SMILES for 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile is CC(C)Cc1noc(CNc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile?
The InChIKey is ZQSVINGIITVIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10(2)7-13-17-14(19-18-13)9-16-12-5-3-11(8-15)4-6-12/h3-6,10,16H,7,9H2,1-2H3.
What are the key properties of 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile?
4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile is sourced from PubChem (CID 134018323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).