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

C13H15N3O — CID 126837996

IUPAC3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile
SMILESCC1=NOC(CNCc2cccc(C#N)c2)C1
InChIInChI=1S/C13H15N3O/c1-10-5-13(17-16-10)9-15-8-12-4-2-3-11(6-12)7-14/h2-4,6,13,15H,5,8-9H2,1H3
InChIKeyVWGAFHVZECRVRN-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.81
Rot. Bonds4

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

3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile (PubChem CID 126837996) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile
PubChem CID126837996
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile
SMILESCC1=NOC(CNCc2cccc(C#N)c2)C1
InChIInChI=1S/C13H15N3O/c1-10-5-13(17-16-10)9-15-8-12-4-2-3-11(6-12)7-14/h2-4,6,13,15H,5,8-9H2,1H3
InChIKeyVWGAFHVZECRVRN-UHFFFAOYSA-N
XLogP1.81
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile (CID 126837996) is 3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile is CC1=NOC(CNCc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile?
The InChIKey is VWGAFHVZECRVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-10-5-13(17-16-10)9-15-8-12-4-2-3-11(6-12)7-14/h2-4,6,13,15H,5,8-9H2,1H3.
What are the key properties of 3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile?
3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-methyl-4,5-dihydro-1,2-oxazol-5-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 126837996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).