4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline

C16H15N3O2 — CID 61035214

IUPAC4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
SMILESCc1cccc(-c2nc(COc3ccc(N)cc3)no2)c1
InChIInChI=1S/C16H15N3O2/c1-11-3-2-4-12(9-11)16-18-15(19-21-16)10-20-14-7-5-13(17)6-8-14/h2-9H,10,17H2,1H3
InChIKeyJYKJTDUYAMHHFF-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.21
Rot. Bonds4

About 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline

4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline (PubChem CID 61035214) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline.

Molecular Properties

Compound Name4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
PubChem CID61035214
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
SMILESCc1cccc(-c2nc(COc3ccc(N)cc3)no2)c1
InChIInChI=1S/C16H15N3O2/c1-11-3-2-4-12(9-11)16-18-15(19-21-16)10-20-14-7-5-13(17)6-8-14/h2-9H,10,17H2,1H3
InChIKeyJYKJTDUYAMHHFF-UHFFFAOYSA-N
XLogP3.21
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methylphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 23205015
5-(3-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42692369
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]aniline
CID 50988182
3-[(4-methoxyphenyl)methyl]-5-(3-methylphenyl)-1,2,4-oxadiazole
CID 4691489
3-[(4-methoxyphenoxy)methyl]-5-phenyl-1,2,4-oxadiazole
CID 42692255
[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 106484747
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775
3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63844357
(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid
CID 104875900
5-phenyl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692252
N-methyl-3-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115079264
4-ethoxy-N-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 53003527

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline?
The IUPAC name of 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline (CID 61035214) is 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline.
What is the SMILES notation for 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline?
The canonical SMILES for 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline is Cc1cccc(-c2nc(COc3ccc(N)cc3)no2)c1.
What is the InChIKey of 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline?
The InChIKey is JYKJTDUYAMHHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-3-2-4-12(9-11)16-18-15(19-21-16)10-20-14-7-5-13(17)6-8-14/h2-9H,10,17H2,1H3.
What are the key properties of 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline?
4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline has a molecular weight of 281.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline is sourced from PubChem (CID 61035214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).