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

C14H16ClN3O3 — CID 116741984

IUPAC2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3ccc(Cl)c(N)c3)n2)CCOCC1
InChIInChI=1S/C14H16ClN3O3/c1-19-14(4-6-20-7-5-14)13-17-12(21-18-13)9-2-3-10(15)11(16)8-9/h2-3,8H,4-7,16H2,1H3
InChIKeyDEXCOEHTIQFQRE-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.62
Rot. Bonds3

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

2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116741984) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116741984
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC1(c2noc(-c3ccc(Cl)c(N)c3)n2)CCOCC1
InChIInChI=1S/C14H16ClN3O3/c1-19-14(4-6-20-7-5-14)13-17-12(21-18-13)9-2-3-10(15)11(16)8-9/h2-3,8H,4-7,16H2,1H3
InChIKeyDEXCOEHTIQFQRE-UHFFFAOYSA-N
XLogP2.62
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116742192
4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904541
[4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116742170
2-bromo-5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813828
2-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116742047
2,6-dichloro-4-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701463
4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116741607
2-chloro-4-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017762
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104609706
3-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]quinolin-7-ol
CID 146142994
3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-amine
CID 116742083
4-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904298

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 116741984) is 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is COC1(c2noc(-c3ccc(Cl)c(N)c3)n2)CCOCC1.
What is the InChIKey of 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is DEXCOEHTIQFQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-19-14(4-6-20-7-5-14)13-17-12(21-18-13)9-2-3-10(15)11(16)8-9/h2-3,8H,4-7,16H2,1H3.
What are the key properties of 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 309.75 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(4-methoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116741984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).