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

C13H14N4O — CID 71850887

IUPAC4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
SMILESCC(C)c1nnc(CNc2ccc(C#N)cc2)o1
InChIInChI=1S/C13H14N4O/c1-9(2)13-17-16-12(18-13)8-15-11-5-3-10(7-14)4-6-11/h3-6,9,15H,8H2,1-2H3
InChIKeyBVQNIWDIDIWPGL-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.68
Rot. Bonds4

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

4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile (PubChem CID 71850887) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
PubChem CID71850887
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile
SMILESCC(C)c1nnc(CNc2ccc(C#N)cc2)o1
InChIInChI=1S/C13H14N4O/c1-9(2)13-17-16-12(18-13)8-15-11-5-3-10(7-14)4-6-11/h3-6,9,15H,8H2,1-2H3
InChIKeyBVQNIWDIDIWPGL-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 90026926
4-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
CID 110652725
4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]benzonitrile
CID 134018323
4-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
CID 62138664
3-chloro-4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzonitrile
CID 75388791
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-propan-2-ylaniline
CID 78793132
4-[1-[1-[5-(2-methylpropyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]ethyl]benzonitrile
CID 75379799
4-[difluoro-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzonitrile
CID 170756188
4-iodo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 103604764
1,1-diphenyl-N-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]methanamine
CID 52874291
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
4-[(4,5-dimethylthiophen-2-yl)methylamino]benzonitrile
CID 65243959

Frequently Asked Questions

What is the IUPAC name of 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile (CID 71850887) is 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile is CC(C)c1nnc(CNc2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile?
The InChIKey is BVQNIWDIDIWPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9(2)13-17-16-12(18-13)8-15-11-5-3-10(7-14)4-6-11/h3-6,9,15H,8H2,1-2H3.
What are the key properties of 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile?
4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 71850887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).