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

C13H13N3O — CID 113252142

IUPAC4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
SMILESCc1cnc(CNCc2ccc(C#N)cc2)o1
InChIInChI=1S/C13H13N3O/c1-10-7-16-13(17-10)9-15-8-12-4-2-11(6-14)3-5-12/h2-5,7,15H,8-9H2,1H3
InChIKeyBPPIQDGWLSSKNF-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.14
Rot. Bonds4

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

4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile (PubChem CID 113252142) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
PubChem CID113252142
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
SMILESCc1cnc(CNCc2ccc(C#N)cc2)o1
InChIInChI=1S/C13H13N3O/c1-10-7-16-13(17-10)9-15-8-12-4-2-11(6-14)3-5-12/h2-5,7,15H,8-9H2,1H3
InChIKeyBPPIQDGWLSSKNF-UHFFFAOYSA-N
XLogP2.14
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 104969494
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-phenylmethanamine
CID 103738795
3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 103275490
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
1-(furan-3-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275486
2-[3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106370104
1-(3,5-difluorophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275502
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275436
4-fluoro-2-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 106372344
1-(1-ethylpyrazol-4-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103096833
5-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]-1-benzofuran-2-carboxylic acid
CID 106373614
4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile
CID 47272282

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile (CID 113252142) is 4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile is Cc1cnc(CNCc2ccc(C#N)cc2)o1.
What is the InChIKey of 4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The InChIKey is BPPIQDGWLSSKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-7-16-13(17-10)9-15-8-12-4-2-11(6-14)3-5-12/h2-5,7,15H,8-9H2,1H3.
What are the key properties of 4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 113252142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).