2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile

C14H15N3O — CID 107927620

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCc2c(C)noc2C)c(C#N)c1
InChIInChI=1S/C14H15N3O/c1-9-4-5-14(12(6-9)7-15)16-8-13-10(2)17-18-11(13)3/h4-6,16H,8H2,1-3H3
InChIKeySYQUFDUAGTYNBU-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.08
Rot. Bonds3

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile (PubChem CID 107927620) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
PubChem CID107927620
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile
SMILESCc1ccc(NCc2c(C)noc2C)c(C#N)c1
InChIInChI=1S/C14H15N3O/c1-9-4-5-14(12(6-9)7-15)16-8-13-10(2)17-18-11(13)3/h4-6,16H,8H2,1-3H3
InChIKeySYQUFDUAGTYNBU-UHFFFAOYSA-N
XLogP3.08
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,4-dimethylaniline
CID 28780736
2-chloro-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzonitrile
CID 43425609
5-chloro-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]benzonitrile
CID 133347600
5-methyl-2-[(3-methylphenyl)methylamino]benzonitrile
CID 107927097
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
5-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 114186246
5-methyl-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 107931259
5-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzonitrile
CID 107927329
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-(2,2,2-trifluoroethoxy)benzonitrile
CID 47052792
2-[(4-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107926880
4-bromo-2,3-dichloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]aniline
CID 113429964
2-[(2-chloro-6-methoxyphenyl)methylamino]-5-methylbenzonitrile
CID 107927942

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile (CID 107927620) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile is Cc1ccc(NCc2c(C)noc2C)c(C#N)c1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile?
The InChIKey is SYQUFDUAGTYNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-9-4-5-14(12(6-9)7-15)16-8-13-10(2)17-18-11(13)3/h4-6,16H,8H2,1-3H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile has a molecular weight of 241.29 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107927620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).