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

C11H13N3O2 — CID 115619586

IUPAC3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCOC(C)c1nc(-c2cccc(N)c2)no1
InChIInChI=1S/C11H13N3O2/c1-7(15-2)11-13-10(14-16-11)8-4-3-5-9(12)6-8/h3-7H,12H2,1-2H3
InChIKeyBLFZHMOOHXJBIG-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.03
Rot. Bonds3

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

3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 115619586) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID115619586
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCOC(C)c1nc(-c2cccc(N)c2)no1
InChIInChI=1S/C11H13N3O2/c1-7(15-2)11-13-10(14-16-11)8-4-3-5-9(12)6-8/h3-7H,12H2,1-2H3
InChIKeyBLFZHMOOHXJBIG-UHFFFAOYSA-N
XLogP2.03
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.03
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

3-(3-methoxyphenyl)-5-[(1R)-1-phenoxyethyl]-1,2,4-oxadiazole
CID 7356906
3-[4-[2-(3-fluorophenyl)ethynyl]phenyl]-5-(1-methoxyethyl)-1,2,4-oxadiazole
CID 71088056
5-[1-(3-methylphenoxy)ethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 6472807
(1R,2R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxypropan-1-amine;hydrochloride
CID 162768050
5-[(1S)-1-(3-chlorophenoxy)ethyl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7385204
5-[1-(4-methoxyphenoxy)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 2953085
(1S)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine;hydrochloride
CID 162768019
3-[5-[(1R)-1-amino-2-methylpropyl]-1,2,4-oxadiazol-3-yl]phenol
CID 96810008
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273
3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103837281
3-[5-(2-methylcyclopropyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525244
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline (CID 115619586) is 3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline is COC(C)c1nc(-c2cccc(N)c2)no1.
What is the InChIKey of 3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is BLFZHMOOHXJBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7(15-2)11-13-10(14-16-11)8-4-3-5-9(12)6-8/h3-7H,12H2,1-2H3.
What are the key properties of 3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline?
3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 219.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-methoxyethyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 115619586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).