3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile

C15H17N3O — CID 65287867

IUPAC3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile
SMILESCC(C)(C)NCc1coc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C15H17N3O/c1-15(2,3)17-9-13-10-19-14(18-13)12-6-4-5-11(7-12)8-16/h4-7,10,17H,9H2,1-3H3
InChIKeyMALGRKLLIZWPOH-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.10
Rot. Bonds3

About 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile

3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile (PubChem CID 65287867) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile
PubChem CID65287867
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile
SMILESCC(C)(C)NCc1coc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C15H17N3O/c1-15(2,3)17-9-13-10-19-14(18-13)12-6-4-5-11(7-12)8-16/h4-7,10,17H,9H2,1-3H3
InChIKeyMALGRKLLIZWPOH-UHFFFAOYSA-N
XLogP3.10
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(3-methoxyphenyl)-1,3-oxazol-4-yl]methylamino]benzonitrile
CID 166339062
N-[[2-(3-bromo-4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 81488835
N-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 60682858
N-[[2-(4-bromo-3-chlorophenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 81307864
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553146
3-[[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl-methylamino]methyl]benzonitrile
CID 86931123
N-[[2-[4-(difluoromethoxy)phenyl]-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65288202
N-(3-cyanophenyl)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]methanesulfonamide
CID 34062443
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65288493
N-[[2-(3-bromothiophen-2-yl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65287912
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553432
2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylamino]pentan-1-ol
CID 111432763

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile?
The IUPAC name of 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile (CID 65287867) is 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile is CC(C)(C)NCc1coc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile?
The InChIKey is MALGRKLLIZWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-15(2,3)17-9-13-10-19-14(18-13)12-6-4-5-11(7-12)8-16/h4-7,10,17H,9H2,1-3H3.
What are the key properties of 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile?
3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(tert-butylamino)methyl]-1,3-oxazol-2-yl]benzonitrile is sourced from PubChem (CID 65287867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).