N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine

C13H13N3O2 — CID 114183475

IUPACN-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESc1ccc2c(CNCCc3ncon3)coc2c1
InChIInChI=1S/C13H13N3O2/c1-2-4-12-11(3-1)10(8-17-12)7-14-6-5-13-15-9-18-16-13/h1-4,8-9,14H,5-7H2
InChIKeyHSLGGFLGROKMAH-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.15
Rot. Bonds5

About N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine

N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 114183475) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID114183475
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
SMILESc1ccc2c(CNCCc3ncon3)coc2c1
InChIInChI=1S/C13H13N3O2/c1-2-4-12-11(3-1)10(8-17-12)7-14-6-5-13-15-9-18-16-13/h1-4,8-9,14H,5-7H2
InChIKeyHSLGGFLGROKMAH-UHFFFAOYSA-N
XLogP2.15
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396500
N-(1-benzofuran-3-ylmethyl)-3-chloropropan-1-amine
CID 115215675
2-(1,2,4-oxadiazol-3-yl)-N-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)ethanamine
CID 114183344
N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183364
2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]benzoic acid
CID 106402027
N-(furan-2-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106396669
N-[(5-fluoro-2-methylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183458
N-[(2-nitrophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183485
N'-(1-benzofuran-3-ylmethyl)-N-ethylpropane-1,3-diamine
CID 113410163
2-(1,2,4-oxadiazol-3-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 106395789
N-(1-benzofuran-3-ylmethyl)-N',N'-dimethylpropane-1,3-diamine
CID 80701115
N-(1-benzofuran-3-ylmethyl)-1-(2-chlorophenyl)methanamine
CID 78963648

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine (CID 114183475) is N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine is c1ccc2c(CNCCc3ncon3)coc2c1.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is HSLGGFLGROKMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-4-12-11(3-1)10(8-17-12)7-14-6-5-13-15-9-18-16-13/h1-4,8-9,14H,5-7H2.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine?
N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 243.27 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-2-(1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 114183475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).