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

C15H17N3O — CID 78961485

IUPAC4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCc1noc(C)c1C(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O/c1-10(15-11(2)18-19-12(15)3)17-9-14-6-4-13(8-16)5-7-14/h4-7,10,17H,9H2,1-3H3
InChIKeyFHXDJYFWJASXJK-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.01
Rot. Bonds4

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

4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile (PubChem CID 78961485) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile
PubChem CID78961485
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile
SMILESCc1noc(C)c1C(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O/c1-10(15-11(2)18-19-12(15)3)17-9-14-6-4-13(8-16)5-7-14/h4-7,10,17H,9H2,1-3H3
InChIKeyFHXDJYFWJASXJK-UHFFFAOYSA-N
XLogP3.01
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 78961504
2-(4-cyanophenyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]acetamide
CID 78961198
5-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79553629
N-[4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]phenyl]acetamide
CID 78961627
N-[(3,4-difluorophenyl)methyl]-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 78961733
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]ethanamine
CID 79230833
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(1H-indol-6-ylmethyl)ethanamine
CID 102911382
2-[2-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]phenoxy]acetonitrile
CID 79231338
4-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 28652871
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(methoxymethyl)phenyl]methyl]ethanamine
CID 79236645
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797
4-[[[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]amino]methyl]benzonitrile
CID 96564419

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile?
The IUPAC name of 4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile (CID 78961485) is 4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile is Cc1noc(C)c1C(C)NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile?
The InChIKey is FHXDJYFWJASXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-10(15-11(2)18-19-12(15)3)17-9-14-6-4-13(8-16)5-7-14/h4-7,10,17H,9H2,1-3H3.
What are the key properties of 4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile?
4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 78961485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).