3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline

C16H13N3O2 — CID 63743862

IUPAC3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1cccc(-c2noc(-c3ccc4c(c3)COC4)n2)c1
InChIInChI=1S/C16H13N3O2/c17-14-3-1-2-10(7-14)15-18-16(21-19-15)11-4-5-12-8-20-9-13(12)6-11/h1-7H,8-9,17H2
InChIKeyKMSQIKJYBAIPPO-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.02
Rot. Bonds2

About 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline

3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 63743862) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID63743862
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline
SMILESNc1cccc(-c2noc(-c3ccc4c(c3)COC4)n2)c1
InChIInChI=1S/C16H13N3O2/c17-14-3-1-2-10(7-14)15-18-16(21-19-15)11-4-5-12-8-20-9-13(12)6-11/h1-7H,8-9,17H2
InChIKeyKMSQIKJYBAIPPO-UHFFFAOYSA-N
XLogP3.02
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.02
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

3-(1,3-dihydro-2-benzofuran-5-yl)aniline
CID 63020601
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63092079
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251
3-chloro-5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazole
CID 112571868
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline
CID 43627796
3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281999
6-(1,3-dihydro-2-benzofuran-5-yl)-1,3,5-triazine-2,4-diamine
CID 11368185
5-(1,3-dihydro-2-benzofuran-5-yl)-3-[(1S,2S)-2-phenylcyclopropyl]-1,2,4-oxadiazole
CID 166269857
3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281998

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline (CID 63743862) is 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline is Nc1cccc(-c2noc(-c3ccc4c(c3)COC4)n2)c1.
What is the InChIKey of 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is KMSQIKJYBAIPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-14-3-1-2-10(7-14)15-18-16(21-19-15)11-4-5-12-8-20-9-13(12)6-11/h1-7H,8-9,17H2.
What are the key properties of 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline?
3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 279.30 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 63743862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).