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

C14H14ClN3O — CID 106371451

IUPAC3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
SMILESCCc1cnc(CNCc2ccc(C#N)cc2Cl)o1
InChIInChI=1S/C14H14ClN3O/c1-2-12-8-18-14(19-12)9-17-7-11-4-3-10(6-16)5-13(11)15/h3-5,8,17H,2,7,9H2,1H3
InChIKeyOQAHXSJKQORIJN-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.05
Rot. Bonds5

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

3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile (PubChem CID 106371451) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
PubChem CID106371451
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
SMILESCCc1cnc(CNCc2ccc(C#N)cc2Cl)o1
InChIInChI=1S/C14H14ClN3O/c1-2-12-8-18-14(19-12)9-17-7-11-4-3-10(6-16)5-13(11)15/h3-5,8,17H,2,7,9H2,1H3
InChIKeyOQAHXSJKQORIJN-UHFFFAOYSA-N
XLogP3.05
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.05
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
1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275304
3-fluoro-4-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile
CID 103275490
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-chloro-4-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzonitrile
CID 114125536
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(2,4,5-trimethylphenyl)methanamine
CID 104889459
2-chloro-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 103764561
1-(5-chlorothiophen-2-yl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275355
3-chloro-4-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 102664945
3-chloro-4-[[(1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 102664980
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]butan-1-amine
CID 106369292
3-chloro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 102664142

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile (CID 106371451) is 3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile is CCc1cnc(CNCc2ccc(C#N)cc2Cl)o1.
What is the InChIKey of 3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
The InChIKey is OQAHXSJKQORIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-2-12-8-18-14(19-12)9-17-7-11-4-3-10(6-16)5-13(11)15/h3-5,8,17H,2,7,9H2,1H3.
What are the key properties of 3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile?
3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile has a molecular weight of 275.74 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(5-ethyl-1,3-oxazol-2-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 106371451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).