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

C16H15N3O2 — CID 30029327

IUPAC2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCc1ccc(-c2noc(COc3ccccc3N)n2)cc1
InChIInChI=1S/C16H15N3O2/c1-11-6-8-12(9-7-11)16-18-15(21-19-16)10-20-14-5-3-2-4-13(14)17/h2-9H,10,17H2,1H3
InChIKeyJQBBMRSBAPURMJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.21
Rot. Bonds4

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

2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (PubChem CID 30029327) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
PubChem CID30029327
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESCc1ccc(-c2noc(COc3ccccc3N)n2)cc1
InChIInChI=1S/C16H15N3O2/c1-11-6-8-12(9-7-11)16-18-15(21-19-16)10-20-14-5-3-2-4-13(14)17/h2-9H,10,17H2,1H3
InChIKeyJQBBMRSBAPURMJ-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 63746874
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029346
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 20896118
5-[(2,3-dimethylphenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 750800
5-[(1-bromonaphthalen-2-yl)oxymethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17380532
3-(4-methylphenyl)-5-(quinolin-8-yloxymethyl)-1,2,4-oxadiazole;hydrate
CID 139086057
5-[(2,5-difluorophenoxy)methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 86890089
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]aniline
CID 61026773
N-(furan-2-ylmethyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 46267095
3-phenyl-5-[(2-phenylphenoxy)methyl]-1,2,4-oxadiazole
CID 4795932
5-(naphthalen-1-yloxymethyl)-3-phenyl-1,2,4-oxadiazole
CID 873913
N-(3,5-dimethylphenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 25238106

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The IUPAC name of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (CID 30029327) is 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The canonical SMILES for 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is Cc1ccc(-c2noc(COc3ccccc3N)n2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The InChIKey is JQBBMRSBAPURMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-6-8-12(9-7-11)16-18-15(21-19-16)10-20-14-5-3-2-4-13(14)17/h2-9H,10,17H2,1H3.
What are the key properties of 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-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 2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is sourced from PubChem (CID 30029327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).