[3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine

C12H11N3O3 — CID 53215498

IUPAC[3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1cccc2cc(-c3noc(CN)n3)oc12
InChIInChI=1S/C12H11N3O3/c1-16-8-4-2-3-7-5-9(17-11(7)8)12-14-10(6-13)18-15-12/h2-5H,6,13H2,1H3
InChIKeyLEQKQBCIBJGCLJ-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.95
Rot. Bonds3

About [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine

[3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 53215498) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID53215498
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name[3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOc1cccc2cc(-c3noc(CN)n3)oc12
InChIInChI=1S/C12H11N3O3/c1-16-8-4-2-3-7-5-9(17-11(7)8)12-14-10(6-13)18-15-12/h2-5H,6,13H2,1H3
InChIKeyLEQKQBCIBJGCLJ-UHFFFAOYSA-N
XLogP1.95
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(7-methoxy-1-benzofuran-2-yl)-1,2-oxazol-3-amine
CID 71480898
[3-(2-chloro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117351733
[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 86261810
[3-(2-bromo-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117456713
2-ethyl-5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazole
CID 91006011
2-(2-ethylphenyl)-7-methoxy-1-benzofuran
CID 22734156
[3-(4,5-dimethoxy-2-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117444259
5-[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]-2-methoxyaniline
CID 115112713
[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 107922458
2-(7-methoxy-1-benzofuran-2-yl)ethanamine
CID 66592603
[3-(4-methoxy-2,3,6-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115112733
4-(7-methoxy-1-benzofuran-2-yl)pyrimidin-2-amine
CID 1480563

Frequently Asked Questions

What is the IUPAC name of [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 53215498) is [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine is COc1cccc2cc(-c3noc(CN)n3)oc12.
What is the InChIKey of [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is LEQKQBCIBJGCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-16-8-4-2-3-7-5-9(17-11(7)8)12-14-10(6-13)18-15-12/h2-5H,6,13H2,1H3.
What are the key properties of [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 245.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-methoxy-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 53215498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).