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

C13H14N4O — CID 106397893

IUPAC3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
SMILESCc1nc(CNCc2ccc(C#N)cc2C)no1
InChIInChI=1S/C13H14N4O/c1-9-5-11(6-14)3-4-12(9)7-15-8-13-16-10(2)18-17-13/h3-5,15H,7-8H2,1-2H3
InChIKeyAOIMFNCVRXZUCP-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.85
Rot. Bonds4

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

3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile (PubChem CID 106397893) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
PubChem CID106397893
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
SMILESCc1nc(CNCc2ccc(C#N)cc2C)no1
InChIInChI=1S/C13H14N4O/c1-9-5-11(6-14)3-4-12(9)7-15-8-13-16-10(2)18-17-13/h3-5,15H,7-8H2,1-2H3
InChIKeyAOIMFNCVRXZUCP-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397885
4-(ethylamino)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 75516760
4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile
CID 106372512
1-(2-bromo-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078725
4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzene-1,3-diol
CID 114078696
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-[[(4-fluorophenyl)methylamino]methyl]-3-methylbenzonitrile
CID 114479694
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-methyl-4-[[2-(2-methylphenyl)ethylamino]methyl]benzonitrile
CID 114480531
3-methyl-4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 114480165
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 103703159

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile (CID 106397893) is 3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile is Cc1nc(CNCc2ccc(C#N)cc2C)no1.
What is the InChIKey of 3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is AOIMFNCVRXZUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-5-11(6-14)3-4-12(9)7-15-8-13-16-10(2)18-17-13/h3-5,15H,7-8H2,1-2H3.
What are the key properties of 3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile?
3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 106397893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).