4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile

C16H19N3O — CID 115743893

IUPAC4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile
SMILESCC(C)(CCC#N)CNc1cccc(-c2cnco2)c1
InChIInChI=1S/C16H19N3O/c1-16(2,7-4-8-17)11-19-14-6-3-5-13(9-14)15-10-18-12-20-15/h3,5-6,9-10,12,19H,4,7,11H2,1-2H3
InChIKeyKGGRNYQUGJGNBJ-UHFFFAOYSA-N
MW269.35 g/mol
LogP4.08
Rot. Bonds6

About 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile

4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile (PubChem CID 115743893) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile
PubChem CID115743893
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile
SMILESCC(C)(CCC#N)CNc1cccc(-c2cnco2)c1
InChIInChI=1S/C16H19N3O/c1-16(2,7-4-8-17)11-19-14-6-3-5-13(9-14)15-10-18-12-20-15/h3,5-6,9-10,12,19H,4,7,11H2,1-2H3
InChIKeyKGGRNYQUGJGNBJ-UHFFFAOYSA-N
XLogP4.08
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-hexyl-3-(1,3-oxazol-5-yl)aniline
CID 54865068
N-[(3-methylimidazol-4-yl)methyl]-3-(1,3-oxazol-5-yl)aniline
CID 66117073
6-methyl-2-[[3-(1,3-oxazol-5-yl)anilino]methyl]pyridin-3-ol
CID 79157325
tert-butyl N-[2-[3-(1,3-oxazol-5-yl)anilino]ethyl]carbamate
CID 103818671
N-(2,6-dimethylheptan-4-yl)-3-(1,3-oxazol-5-yl)aniline
CID 63453530
3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol
CID 61319717
methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate
CID 115884782
N-(5-methylhexan-2-yl)-3-(1,3-oxazol-5-yl)aniline
CID 54865172
N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline
CID 54865173
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylbenzamide
CID 115743562
2-(ethylamino)-2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide
CID 62835671
N-(2-methylpentan-3-yl)-3-(1,3-oxazol-5-yl)aniline
CID 54865092

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile (CID 115743893) is 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile is CC(C)(CCC#N)CNc1cccc(-c2cnco2)c1.
What is the InChIKey of 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile?
The InChIKey is KGGRNYQUGJGNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-16(2,7-4-8-17)11-19-14-6-3-5-13(9-14)15-10-18-12-20-15/h3,5-6,9-10,12,19H,4,7,11H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile?
4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile has a molecular weight of 269.35 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[3-(1,3-oxazol-5-yl)anilino]pentanenitrile is sourced from PubChem (CID 115743893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).