4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile

C13H13N3O2 — CID 81299253

IUPAC4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
SMILESCOc1ccc(C#N)c(NCc2cc(C)no2)c1
InChIInChI=1S/C13H13N3O2/c1-9-5-12(18-16-9)8-15-13-6-11(17-2)4-3-10(13)7-14/h3-6,15H,8H2,1-2H3
InChIKeyXFBOIMHIVJICCH-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.48
Rot. Bonds4

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

4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile (PubChem CID 81299253) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
PubChem CID81299253
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
SMILESCOc1ccc(C#N)c(NCc2cc(C)no2)c1
InChIInChI=1S/C13H13N3O2/c1-9-5-12(18-16-9)8-15-13-6-11(17-2)4-3-10(13)7-14/h3-6,15H,8H2,1-2H3
InChIKeyXFBOIMHIVJICCH-UHFFFAOYSA-N
XLogP2.48
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[(5-methylthiophen-2-yl)methylamino]benzonitrile
CID 81299793
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
4-methoxy-2-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 81303550
2-amino-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile
CID 113323939
4-methoxy-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
CID 81302773
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-[(2-chlorophenyl)methylamino]-4-methoxybenzonitrile
CID 81299307
4-methoxy-2-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 81299070
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile (CID 81299253) is 4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile is COc1ccc(C#N)c(NCc2cc(C)no2)c1.
What is the InChIKey of 4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
The InChIKey is XFBOIMHIVJICCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-5-12(18-16-9)8-15-13-6-11(17-2)4-3-10(13)7-14/h3-6,15H,8H2,1-2H3.
What are the key properties of 4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile?
4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile has a molecular weight of 243.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 81299253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).