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

C9H15N3O2 — CID 79277240

IUPACN-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(COCC)no1
InChIInChI=1S/C9H15N3O2/c1-3-5-10-6-9-11-8(12-14-9)7-13-4-2/h3,10H,1,4-7H2,2H3
InChIKeyBEODJVSNTDIWDW-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.88
Rot. Bonds7

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

N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (PubChem CID 79277240) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
PubChem CID79277240
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC NameN-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCc1nc(COCC)no1
InChIInChI=1S/C9H15N3O2/c1-3-5-10-6-9-11-8(12-14-9)7-13-4-2/h3,10H,1,4-7H2,2H3
InChIKeyBEODJVSNTDIWDW-UHFFFAOYSA-N
XLogP0.88
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.88
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine (CID 79277240) is N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is C=CCNCc1nc(COCC)no1.
What is the InChIKey of N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
The InChIKey is BEODJVSNTDIWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-5-10-6-9-11-8(12-14-9)7-13-4-2/h3,10H,1,4-7H2,2H3.
What are the key properties of N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine?
N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine has a molecular weight of 197.24 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 79277240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).