2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine

C13H21N3O2 — CID 106399718

IUPAC2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
SMILESc1noc(CCNCC2CCC3(CCCC3)O2)n1
InChIInChI=1S/C13H21N3O2/c1-2-6-13(5-1)7-3-11(17-13)9-14-8-4-12-15-10-16-18-12/h10-11,14H,1-9H2
InChIKeyQWVCUFXSMVAUPS-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.69
Rot. Bonds5

About 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine

2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine (PubChem CID 106399718) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
PubChem CID106399718
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
SMILESc1noc(CCNCC2CCC3(CCCC3)O2)n1
InChIInChI=1S/C13H21N3O2/c1-2-6-13(5-1)7-3-11(17-13)9-14-8-4-12-15-10-16-18-12/h10-11,14H,1-9H2
InChIKeyQWVCUFXSMVAUPS-UHFFFAOYSA-N
XLogP1.69
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.69
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

2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 106416534
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 106416995
2-(5-bromothiophen-2-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 106047186
2-bromo-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102900965
N'-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethane-1,2-diamine
CID 102897171
2-(5-chlorothiophen-2-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 106046675
2-cyclopropyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102897426
2-cyclobutyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897828
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine
CID 102896610
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]cyclobutanamine
CID 106394778
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine
CID 102897779
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]cyclododecanamine
CID 106394531

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine?
The IUPAC name of 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine (CID 106399718) is 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine is c1noc(CCNCC2CCC3(CCCC3)O2)n1.
What is the InChIKey of 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine?
The InChIKey is QWVCUFXSMVAUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-6-13(5-1)7-3-11(17-13)9-14-8-4-12-15-10-16-18-12/h10-11,14H,1-9H2.
What are the key properties of 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine?
2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine has a molecular weight of 251.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine is sourced from PubChem (CID 106399718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).