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

C14H17N3O3 — CID 103985890

IUPAC4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(N)c(-c2nc(CC3CCOC3)no2)c1
InChIInChI=1S/C14H17N3O3/c1-18-10-2-3-12(15)11(7-10)14-16-13(17-20-14)6-9-4-5-19-8-9/h2-3,7,9H,4-6,8,15H2,1H3
InChIKeyGXGDFATXDDIEEZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.91
Rot. Bonds4

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

4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 103985890) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID103985890
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(N)c(-c2nc(CC3CCOC3)no2)c1
InChIInChI=1S/C14H17N3O3/c1-18-10-2-3-12(15)11(7-10)14-16-13(17-20-14)6-9-4-5-19-8-9/h2-3,7,9H,4-6,8,15H2,1H3
InChIKeyGXGDFATXDDIEEZ-UHFFFAOYSA-N
XLogP1.91
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.91
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

2-methyl-3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985852
4-methoxy-2-(3-propyl-1,2,4-oxadiazol-5-yl)aniline
CID 115411779
4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411862
2,4-difluoro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985869
3-fluoro-4-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107795571
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
2-(3-benzyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 115411738
4-methoxy-2-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411882
2-chloro-5-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985661
2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985859
2,4-dichloro-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985752
3-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985715

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline (CID 103985890) is 4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is COc1ccc(N)c(-c2nc(CC3CCOC3)no2)c1.
What is the InChIKey of 4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is GXGDFATXDDIEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-18-10-2-3-12(15)11(7-10)14-16-13(17-20-14)6-9-4-5-19-8-9/h2-3,7,9H,4-6,8,15H2,1H3.
What are the key properties of 4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline?
4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 275.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 103985890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).