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

C14H17N3O3 — CID 65334904

IUPAC4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESNc1ccc(OCc2nc(C3CCCOC3)no2)cc1
InChIInChI=1S/C14H17N3O3/c15-11-3-5-12(6-4-11)19-9-13-16-14(17-20-13)10-2-1-7-18-8-10/h3-6,10H,1-2,7-9,15H2
InChIKeyDPGSLJKMIQSCPP-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.12
Rot. Bonds4

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

4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (PubChem CID 65334904) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.

Molecular Properties

Compound Name4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
PubChem CID65334904
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
SMILESNc1ccc(OCc2nc(C3CCCOC3)no2)cc1
InChIInChI=1S/C14H17N3O3/c15-11-3-5-12(6-4-11)19-9-13-16-14(17-20-13)10-2-1-7-18-8-10/h3-6,10H,1-2,7-9,15H2
InChIKeyDPGSLJKMIQSCPP-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methoxyphenoxy)methyl]-3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97453811
5-[(4-methoxyphenoxy)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72917784
3-[(3S)-oxolan-3-yl]-5-(phenoxymethyl)-1,2,4-oxadiazole
CID 97082819
3-[(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 65389709
3-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 30029423
5-[(4-bromophenoxy)methyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 60773437
5-[(4-chlorophenoxy)methyl]-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63025608
4-[2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-yl]aniline
CID 80549479
5-[(2-chlorophenoxy)methyl]-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97443640
3-[(3R)-oxolan-3-yl]-5-[(2,3,6-trimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 97455544
4-[(3-morpholin-4-yl-1,2,4-oxadiazol-5-yl)methoxy]aniline
CID 116807402
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43473114

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The IUPAC name of 4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline (CID 65334904) is 4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline.
What is the SMILES notation for 4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The canonical SMILES for 4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is Nc1ccc(OCc2nc(C3CCCOC3)no2)cc1.
What is the InChIKey of 4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
The InChIKey is DPGSLJKMIQSCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-11-3-5-12(6-4-11)19-9-13-16-14(17-20-13)10-2-1-7-18-8-10/h3-6,10H,1-2,7-9,15H2.
What are the key properties of 4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline?
4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline has a molecular weight of 275.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methoxy]aniline is sourced from PubChem (CID 65334904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).