N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C13H13N3O2 — CID 63090592

IUPACN-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C13H13N3O2/c1-2-14-8-12-15-13(16-18-12)11-7-9-5-3-4-6-10(9)17-11/h3-7,14H,2,8H2,1H3
InChIKeyXERZXVWFQLYLEB-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.59
Rot. Bonds4

About N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine

N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 63090592) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID63090592
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCCNCc1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C13H13N3O2/c1-2-14-8-12-15-13(16-18-12)11-7-9-5-3-4-6-10(9)17-11/h3-7,14H,2,8H2,1H3
InChIKeyXERZXVWFQLYLEB-UHFFFAOYSA-N
XLogP2.59
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073618
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344483
1-amino-3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66001189
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 63344525
2-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 63089538
3-(1-benzofuran-2-yl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 63091500
3-(1-benzofuran-2-yl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63092011
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106524747
1-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-2-amine
CID 166230203
N-[[4-(1-benzofuran-2-yl)-2-chlorophenyl]methyl]ethanamine
CID 114732182
4-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 63090761
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 6460247

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 63090592) is N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is CCNCc1nc(-c2cc3ccccc3o2)no1.
What is the InChIKey of N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is XERZXVWFQLYLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-14-8-12-15-13(16-18-12)11-7-9-5-3-4-6-10(9)17-11/h3-7,14H,2,8H2,1H3.
What are the key properties of N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 243.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 63090592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).