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

C13H14N4O — CID 106369993

IUPAC4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
SMILESCc1nc(CNc2cc(C#N)ccc2N)oc1C
InChIInChI=1S/C13H14N4O/c1-8-9(2)18-13(17-8)7-16-12-5-10(6-14)3-4-11(12)15/h3-5,16H,7,15H2,1-2H3
InChIKeyUHWPOTXFSYUQLP-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.36
Rot. Bonds3

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

4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile (PubChem CID 106369993) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
PubChem CID106369993
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
SMILESCc1nc(CNc2cc(C#N)ccc2N)oc1C
InChIInChI=1S/C13H14N4O/c1-8-9(2)18-13(17-8)7-16-12-5-10(6-14)3-4-11(12)15/h3-5,16H,7,15H2,1-2H3
InChIKeyUHWPOTXFSYUQLP-UHFFFAOYSA-N
XLogP2.36
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-3-methylbenzonitrile
CID 106372512
4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113444131
3-amino-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-N-methylbenzamide
CID 106369913
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-iodobenzene-1,4-diamine
CID 106369876
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbenzene-1,2-diamine
CID 106369950
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 106369939
4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 106414035
3-chloro-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]benzonitrile
CID 47388347
4-amino-3-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 113444132
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-fluoro-5-methylaniline
CID 54882236

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile (CID 106369993) is 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile is Cc1nc(CNc2cc(C#N)ccc2N)oc1C.
What is the InChIKey of 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile?
The InChIKey is UHWPOTXFSYUQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-8-9(2)18-13(17-8)7-16-12-5-10(6-14)3-4-11(12)15/h3-5,16H,7,15H2,1-2H3.
What are the key properties of 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile?
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile has a molecular weight of 242.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 106369993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).