N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine

C13H22N4O — CID 102897779

IUPACN-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine
SMILESc1cn(CCNCC2CCC3(CCCC3)O2)nn1
InChIInChI=1S/C13H22N4O/c1-2-5-13(4-1)6-3-12(18-13)11-14-7-9-17-10-8-15-16-17/h8,10,12,14H,1-7,9,11H2
InChIKeyKQLZKIBLAXIZKD-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.36
Rot. Bonds5

About N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine

N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine (PubChem CID 102897779) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine
PubChem CID102897779
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine
SMILESc1cn(CCNCC2CCC3(CCCC3)O2)nn1
InChIInChI=1S/C13H22N4O/c1-2-5-13(4-1)6-3-12(18-13)11-14-7-9-17-10-8-15-16-17/h8,10,12,14H,1-7,9,11H2
InChIKeyKQLZKIBLAXIZKD-UHFFFAOYSA-N
XLogP1.36
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.36
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

N-[(5,5-dimethyloxolan-2-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 116521666
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-cyclopropyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102897426
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-1-amine
CID 102896610
2-cyclobutyl-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897828
2-(1,2,4-oxadiazol-5-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 106399718
2-methoxy-N-(1-oxaspiro[4.5]decan-2-ylmethyl)ethanamine
CID 102896547
2-cyclopentyloxy-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)ethanamine
CID 102897294
1-(1-oxaspiro[4.5]decan-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 102896758
1-(1-methylpyrrolidin-3-yl)-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)methanamine
CID 102896883
2-(1-oxaspiro[4.4]nonan-2-ylmethylamino)-N-propan-2-ylacetamide
CID 102896860

Frequently Asked Questions

What is the IUPAC name of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine?
The IUPAC name of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine (CID 102897779) is N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine.
What is the SMILES notation for N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine?
The canonical SMILES for N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine is c1cn(CCNCC2CCC3(CCCC3)O2)nn1.
What is the InChIKey of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine?
The InChIKey is KQLZKIBLAXIZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-2-5-13(4-1)6-3-12(18-13)11-14-7-9-17-10-8-15-16-17/h8,10,12,14H,1-7,9,11H2.
What are the key properties of N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine?
N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine has a molecular weight of 250.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxaspiro[4.4]nonan-2-ylmethyl)-2-(triazol-1-yl)ethanamine is sourced from PubChem (CID 102897779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).