N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

C14H17N3O2 — CID 115279656

IUPACN-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(-c2ccccc2OCC)no1
InChIInChI=1S/C14H17N3O2/c1-3-9-15-10-13-16-14(17-19-13)11-7-5-6-8-12(11)18-4-2/h3,5-8,15H,1,4,9-10H2,2H3
InChIKeyDTQCXAIRPVDEJI-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.41
Rot. Bonds7

About N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine

N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 115279656) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
PubChem CID115279656
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(-c2ccccc2OCC)no1
InChIInChI=1S/C14H17N3O2/c1-3-9-15-10-13-16-14(17-19-13)11-7-5-6-8-12(11)18-4-2/h3,5-8,15H,1,4,9-10H2,2H3
InChIKeyDTQCXAIRPVDEJI-UHFFFAOYSA-N
XLogP2.41
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 115279659
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 115279651
2-bromo-N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 25349628
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 55500358
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 115534463
N-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79720127
N-[2-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 115533103
N-benzyl-4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 2991422
4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)butanamide
CID 2990172
1-amino-3-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 115532970
2-methoxy-N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine;hydrochloride
CID 119947767
3-(2-ethoxyphenyl)-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 75539076

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (CID 115279656) is N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is C=CCNCc1nc(-c2ccccc2OCC)no1.
What is the InChIKey of N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The InChIKey is DTQCXAIRPVDEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-9-15-10-13-16-14(17-19-13)11-7-5-6-8-12(11)18-4-2/h3,5-8,15H,1,4,9-10H2,2H3.
What are the key properties of N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 259.31 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 115279656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).