5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline

C16H15N3O2 — CID 100559808

IUPAC5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
SMILESCOc1ccc(-c2noc(Cc3ccccc3)n2)cc1N
InChIInChI=1S/C16H15N3O2/c1-20-14-8-7-12(10-13(14)17)16-18-15(21-19-16)9-11-5-3-2-4-6-11/h2-8,10H,9,17H2,1H3
InChIKeyHFKSGANKGOWUFO-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.92
Rot. Bonds4

About 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline

5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline (PubChem CID 100559808) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline.

Molecular Properties

Compound Name5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
PubChem CID100559808
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
SMILESCOc1ccc(-c2noc(Cc3ccccc3)n2)cc1N
InChIInChI=1S/C16H15N3O2/c1-20-14-8-7-12(10-13(14)17)16-18-15(21-19-16)9-11-5-3-2-4-6-11/h2-8,10H,9,17H2,1H3
InChIKeyHFKSGANKGOWUFO-UHFFFAOYSA-N
XLogP2.92
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
3-(5-benzyl-1,2,4-oxadiazol-3-yl)aniline
CID 43525256
3-(4-methoxyphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895154
2-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 55436862
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273
5-[(3,4-dimethoxyphenyl)methyl]-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4613970
3-(4-methylphenyl)-5-[(4-phenylphenyl)methyl]-1,2,4-oxadiazole
CID 8895143
5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 100559933
5-[(3,4-dimethoxyphenyl)methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 1105282
N-benzyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexanamine
CID 55865766
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 52994442

Frequently Asked Questions

What is the IUPAC name of 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline?
The IUPAC name of 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline (CID 100559808) is 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline.
What is the SMILES notation for 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline?
The canonical SMILES for 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline is COc1ccc(-c2noc(Cc3ccccc3)n2)cc1N.
What is the InChIKey of 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline?
The InChIKey is HFKSGANKGOWUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-20-14-8-7-12(10-13(14)17)16-18-15(21-19-16)9-11-5-3-2-4-6-11/h2-8,10H,9,17H2,1H3.
What are the key properties of 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline?
5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline has a molecular weight of 281.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline is sourced from PubChem (CID 100559808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).