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

C14H13N3O2 — CID 115340258

IUPAC4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C14H13N3O2/c15-11-6-3-10(4-7-11)5-8-13-16-14(17-19-13)12-2-1-9-18-12/h1-4,6-7,9H,5,8,15H2
InChIKeyWPHMUIWJBHDICU-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.70
Rot. Bonds4

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

4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (PubChem CID 115340258) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
PubChem CID115340258
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
SMILESNc1ccc(CCc2nc(-c3ccco3)no2)cc1
InChIInChI=1S/C14H13N3O2/c15-11-6-3-10(4-7-11)5-8-13-16-14(17-19-13)12-2-1-9-18-12/h1-4,6-7,9H,5,8,15H2
InChIKeyWPHMUIWJBHDICU-UHFFFAOYSA-N
XLogP2.70
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79193177
4-[2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340285
1-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 55103645
3-(furan-2-yl)-5-[[4-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 37202045
4-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340288
3-(furan-2-yl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-oxadiazole
CID 51076543
[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 62716479
N-(4-ethylphenyl)-3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 36705195
4-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 82008132
4-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 80502975
5-(2-cyclopentylsulfonylethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
CID 136536934
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylpropan-1-one
CID 36656689

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The IUPAC name of 4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline (CID 115340258) is 4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The canonical SMILES for 4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is Nc1ccc(CCc2nc(-c3ccco3)no2)cc1.
What is the InChIKey of 4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
The InChIKey is WPHMUIWJBHDICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-11-6-3-10(4-7-11)5-8-13-16-14(17-19-13)12-2-1-9-18-12/h1-4,6-7,9H,5,8,15H2.
What are the key properties of 4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline?
4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline has a molecular weight of 255.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline is sourced from PubChem (CID 115340258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).