2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine

C15H17N3O2 — CID 81073618

IUPAC2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C15H17N3O2/c1-2-10(9-16)7-14-17-15(18-20-14)13-8-11-5-3-4-6-12(11)19-13/h3-6,8,10H,2,7,9,16H2,1H3
InChIKeyPNWXHYHVEXNFQB-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.01
Rot. Bonds5

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

2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (PubChem CID 81073618) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
PubChem CID81073618
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
SMILESCCC(CN)Cc1nc(-c2cc3ccccc3o2)no1
InChIInChI=1S/C15H17N3O2/c1-2-10(9-16)7-14-17-15(18-20-14)13-8-11-5-3-4-6-12(11)19-13/h3-6,8,10H,2,7,9,16H2,1H3
InChIKeyPNWXHYHVEXNFQB-UHFFFAOYSA-N
XLogP3.01
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 63090592
1-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-2-amine
CID 166230203
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106524747
1-amino-3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66001189
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072848
3-(1-benzofuran-2-yl)-N-methyl-1,2,4-oxadiazol-5-amine
CID 63091500
3-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-one
CID 63344525
4-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344483
2-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 115529262
2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81072269
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 81073319
1-[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 63091296

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of 2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine (CID 81073618) is 2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for 2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for 2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is CCC(CN)Cc1nc(-c2cc3ccccc3o2)no1.
What is the InChIKey of 2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
The InChIKey is PNWXHYHVEXNFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-10(9-16)7-14-17-15(18-20-14)13-8-11-5-3-4-6-12(11)19-13/h3-6,8,10H,2,7,9,16H2,1H3.
What are the key properties of 2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine?
2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine has a molecular weight of 271.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 81073618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).