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

C10H17N3O2 — CID 79275524

IUPACN-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(COCCC)no1
InChIInChI=1S/C10H17N3O2/c1-3-5-11-7-10-12-9(13-15-10)8-14-6-4-2/h3,11H,1,4-8H2,2H3
InChIKeyMMLOZBUQIDDUHH-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.27
Rot. Bonds8

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

N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 79275524) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
PubChem CID79275524
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC NameN-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(COCCC)no1
InChIInChI=1S/C10H17N3O2/c1-3-5-11-7-10-12-9(13-15-10)8-14-6-4-2/h3,11H,1,4-8H2,2H3
InChIKeyMMLOZBUQIDDUHH-UHFFFAOYSA-N
XLogP1.27
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.27
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-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276679
N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 79276390
N-ethyl-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]ethanamine
CID 62336676
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 104880637
N-[(3-butan-2-yl-1,2,4-oxadiazol-5-yl)methyl]prop-2-en-1-amine
CID 79277376
N-ethyl-N-methyl-5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-amine
CID 116808396
N-[[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 103472622
3-(chloromethyl)-5-(propoxymethyl)-1,2,4-oxadiazole
CID 107939303
N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60722213
1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345065
5-(piperazin-1-ylmethyl)-3-(propoxymethyl)-1,2,4-oxadiazole
CID 62310459
N-ethyl-3-methyl-1-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350659

Frequently Asked Questions

What is the IUPAC name of N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (CID 79275524) is N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is C=CCNCc1nc(COCCC)no1.
What is the InChIKey of N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The InChIKey is MMLOZBUQIDDUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-3-5-11-7-10-12-9(13-15-10)8-14-6-4-2/h3,11H,1,4-8H2,2H3.
What are the key properties of N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 211.26 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 79275524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).