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

C15H18N4O — CID 75445995

IUPAC3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile
SMILESCC(C)(C)Cc1nnc(NCc2cccc(C#N)c2)o1
InChIInChI=1S/C15H18N4O/c1-15(2,3)8-13-18-19-14(20-13)17-10-12-6-4-5-11(7-12)9-16/h4-7H,8,10H2,1-3H3,(H,17,19)
InChIKeyBOIKRZOXGYGTHS-UHFFFAOYSA-N
MW270.34 g/mol
LogP3.14
Rot. Bonds4

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

3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile (PubChem CID 75445995) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile
PubChem CID75445995
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile
SMILESCC(C)(C)Cc1nnc(NCc2cccc(C#N)c2)o1
InChIInChI=1S/C15H18N4O/c1-15(2,3)8-13-18-19-14(20-13)17-10-12-6-4-5-11(7-12)9-16/h4-7H,8,10H2,1-3H3,(H,17,19)
InChIKeyBOIKRZOXGYGTHS-UHFFFAOYSA-N
XLogP3.14
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile (CID 75445995) is 3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile is CC(C)(C)Cc1nnc(NCc2cccc(C#N)c2)o1.
What is the InChIKey of 3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile?
The InChIKey is BOIKRZOXGYGTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O/c1-15(2,3)8-13-18-19-14(20-13)17-10-12-6-4-5-11(7-12)9-16/h4-7H,8,10H2,1-3H3,(H,17,19).
What are the key properties of 3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile?
3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile has a molecular weight of 270.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 75445995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).