4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine

C16H28N4O — CID 102902660

IUPAC4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC2CCC3(CCCCC3)O2)nn1
InChIInChI=1S/C16H28N4O/c17-11-5-2-6-14-12-20(19-18-14)13-15-7-10-16(21-15)8-3-1-4-9-16/h12,15H,1-11,13,17H2
InChIKeyWLFQZYQQVRBTCC-UHFFFAOYSA-N
MW292.43 g/mol
LogP2.44
Rot. Bonds6

About 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine

4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine (PubChem CID 102902660) has the molecular formula C16H28N4O and a molecular weight of 292.43 g/mol. Its IUPAC name is 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine
PubChem CID102902660
Molecular FormulaC16H28N4O
Molecular Weight292.43 g/mol
Exact Mass292.23
IUPAC Name4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine
SMILESNCCCCc1cn(CC2CCC3(CCCCC3)O2)nn1
InChIInChI=1S/C16H28N4O/c17-11-5-2-6-14-12-20(19-18-14)13-15-7-10-16(21-15)8-3-1-4-9-16/h12,15H,1-11,13,17H2
InChIKeyWLFQZYQQVRBTCC-UHFFFAOYSA-N
XLogP2.44
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine (CID 102902660) is 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine is NCCCCc1cn(CC2CCC3(CCCCC3)O2)nn1.
What is the InChIKey of 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine?
The InChIKey is WLFQZYQQVRBTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O/c17-11-5-2-6-14-12-20(19-18-14)13-15-7-10-16(21-15)8-3-1-4-9-16/h12,15H,1-11,13,17H2.
What are the key properties of 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine?
4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine has a molecular weight of 292.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 102902660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).