5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline

C10H12N4O2 — CID 115112713

IUPAC5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
SMILESCOc1ccc(-c2noc(CN)n2)cc1N
InChIInChI=1S/C10H12N4O2/c1-15-8-3-2-6(4-7(8)12)10-13-9(5-11)16-14-10/h2-4H,5,11-12H2,1H3
InChIKeyWJMYQKWLSXKEPN-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.79
Rot. Bonds3

About 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline

5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline (PubChem CID 115112713) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline.

Molecular Properties

Compound Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
PubChem CID115112713
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Name5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
SMILESCOc1ccc(-c2noc(CN)n2)cc1N
InChIInChI=1S/C10H12N4O2/c1-15-8-3-2-6(4-7(8)12)10-13-9(5-11)16-14-10/h2-4H,5,11-12H2,1H3
InChIKeyWJMYQKWLSXKEPN-UHFFFAOYSA-N
XLogP0.79
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(5-benzyl-1,2,4-oxadiazol-3-yl)-2-methoxyaniline
CID 100559808
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
[3-(4-methoxy-3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82358630
[3-[4-methoxy-3-(4-methylcyclohexyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117485620
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-chloroaniline
CID 115112709
[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117447663
2-[3-(3-ethyl-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 96662993
[3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117489651
2-methoxy-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63744294
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
5-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 100559933
[3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117346150

Frequently Asked Questions

What is the IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline?
The IUPAC name of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline (CID 115112713) is 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline.
What is the SMILES notation for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline?
The canonical SMILES for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline is COc1ccc(-c2noc(CN)n2)cc1N.
What is the InChIKey of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline?
The InChIKey is WJMYQKWLSXKEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-15-8-3-2-6(4-7(8)12)10-13-9(5-11)16-14-10/h2-4H,5,11-12H2,1H3.
What are the key properties of 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline?
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline has a molecular weight of 220.23 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline is sourced from PubChem (CID 115112713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).