5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile

C13H13N3O2 — CID 696148

IUPAC5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CNc2oc(C)nc2C#N)cc1
InChIInChI=1S/C13H13N3O2/c1-9-16-12(7-14)13(18-9)15-8-10-3-5-11(17-2)6-4-10/h3-6,15H,8H2,1-2H3
InChIKeyRYLIHFOWBWMVHD-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.48
Rot. Bonds4

About 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile

5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile (PubChem CID 696148) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile
PubChem CID696148
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(CNc2oc(C)nc2C#N)cc1
InChIInChI=1S/C13H13N3O2/c1-9-16-12(7-14)13(18-9)15-8-10-3-5-11(17-2)6-4-10/h3-6,15H,8H2,1-2H3
InChIKeyRYLIHFOWBWMVHD-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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile (CID 696148) is 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile is COc1ccc(CNc2oc(C)nc2C#N)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile?
The InChIKey is RYLIHFOWBWMVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-16-12(7-14)13(18-9)15-8-10-3-5-11(17-2)6-4-10/h3-6,15H,8H2,1-2H3.
What are the key properties of 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile?
5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile 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 5-[(4-methoxyphenyl)methylamino]-2-methyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 696148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).