2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine

C12H23N3O2 — CID 106814760

IUPAC2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
SMILESCCOCCc1noc(C(CN)CC(C)C)n1
InChIInChI=1S/C12H23N3O2/c1-4-16-6-5-11-14-12(17-15-11)10(8-13)7-9(2)3/h9-10H,4-8,13H2,1-3H3
InChIKeyKDZOHASNQWHHMX-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.74
Rot. Bonds8

About 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine

2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine (PubChem CID 106814760) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
PubChem CID106814760
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine
SMILESCCOCCc1noc(C(CN)CC(C)C)n1
InChIInChI=1S/C12H23N3O2/c1-4-16-6-5-11-14-12(17-15-11)10(8-13)7-9(2)3/h9-10H,4-8,13H2,1-3H3
InChIKeyKDZOHASNQWHHMX-UHFFFAOYSA-N
XLogP1.74
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.74
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

(1R)-1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 106814666
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4,4-dimethylpentan-1-amine
CID 107473689
1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106814728
2-amino-1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 106814810
1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 106814787
5-[1-(azetidin-3-yl)ethyl]-3-(2-ethoxyethyl)-1,2,4-oxadiazole
CID 106814662
cyclopropyl-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 106814551
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106814794
1-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 106814715
4-methyl-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 136984423
ethyl 2-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 102926997
(1S)-1-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 102926963

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The IUPAC name of 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine (CID 106814760) is 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine.
What is the SMILES notation for 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The canonical SMILES for 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine is CCOCCc1noc(C(CN)CC(C)C)n1.
What is the InChIKey of 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
The InChIKey is KDZOHASNQWHHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-4-16-6-5-11-14-12(17-15-11)10(8-13)7-9(2)3/h9-10H,4-8,13H2,1-3H3.
What are the key properties of 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine?
2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine has a molecular weight of 241.33 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-1-amine is sourced from PubChem (CID 106814760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).