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

C13H15N3O2 — CID 116703574

IUPAC4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2ccc(N)cc2)n1)C1CC1
InChIInChI=1S/C13H15N3O2/c1-17-11(8-2-3-8)12-15-13(18-16-12)9-4-6-10(14)7-5-9/h4-8,11H,2-3,14H2,1H3
InChIKeyJZZKNUKHMJTDDM-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.42
Rot. Bonds4

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

4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116703574) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116703574
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(c1noc(-c2ccc(N)cc2)n1)C1CC1
InChIInChI=1S/C13H15N3O2/c1-17-11(8-2-3-8)12-15-13(18-16-12)9-4-6-10(14)7-5-9/h4-8,11H,2-3,14H2,1H3
InChIKeyJZZKNUKHMJTDDM-UHFFFAOYSA-N
XLogP2.42
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.42
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-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703850
4-bromo-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 116703407
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxyaniline
CID 107209288
5-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116743414
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116703317
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136813550
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527338
3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-4,5-dimethylthiophen-2-amine
CID 116703458
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methyl-1,2-thiazol-5-amine
CID 116703323
4-chloro-3-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 106503456
3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-amine
CID 116743450
3-[cyclopropyl(methoxy)methyl]-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 116703411

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline (CID 116703574) is 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline is COC(c1noc(-c2ccc(N)cc2)n1)C1CC1.
What is the InChIKey of 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is JZZKNUKHMJTDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-17-11(8-2-3-8)12-15-13(18-16-12)9-4-6-10(14)7-5-9/h4-8,11H,2-3,14H2,1H3.
What are the key properties of 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline?
4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 245.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116703574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).