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

C16H15N3O2 — CID 115411738

IUPAC2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc(Cc3ccccc3)no2)c1
InChIInChI=1S/C16H15N3O2/c1-20-12-7-8-14(17)13(10-12)16-18-15(19-21-16)9-11-5-3-2-4-6-11/h2-8,10H,9,17H2,1H3
InChIKeyZEFWZNLJJFHAAZ-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.92
Rot. Bonds4

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

2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline (PubChem CID 115411738) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
PubChem CID115411738
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc(Cc3ccccc3)no2)c1
InChIInChI=1S/C16H15N3O2/c1-20-12-7-8-14(17)13(10-12)16-18-15(19-21-16)9-11-5-3-2-4-6-11/h2-8,10H,9,17H2,1H3
InChIKeyZEFWZNLJJFHAAZ-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

4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-bromoaniline
CID 62073830
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
5-methoxy-2-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411805
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-5-methylthiophen-2-amine
CID 63618214
2-[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411790
4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985890
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 61375130
4-[[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]aniline
CID 99988179
5-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 113305049
4-methyl-2-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 62553436
2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 43152214

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline?
The IUPAC name of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline (CID 115411738) is 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline.
What is the SMILES notation for 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline?
The canonical SMILES for 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline is COc1ccc(N)c(-c2nc(Cc3ccccc3)no2)c1.
What is the InChIKey of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline?
The InChIKey is ZEFWZNLJJFHAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-20-12-7-8-14(17)13(10-12)16-18-15(19-21-16)9-11-5-3-2-4-6-11/h2-8,10H,9,17H2,1H3.
What are the key properties of 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline?
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-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 2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline is sourced from PubChem (CID 115411738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).