1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine

C13H22N4O — CID 102900151

IUPAC1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CC2CCC3(CCCC3)O2)n1
InChIInChI=1S/C13H22N4O/c1-10(14)12-15-9-17(16-12)8-11-4-7-13(18-11)5-2-3-6-13/h9-11H,2-8,14H2,1H3
InChIKeyIOKNGSVLBXCTQO-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.79
Rot. Bonds3

About 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine

1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine (PubChem CID 102900151) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
PubChem CID102900151
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
SMILESCC(N)c1ncn(CC2CCC3(CCCC3)O2)n1
InChIInChI=1S/C13H22N4O/c1-10(14)12-15-9-17(16-12)8-11-4-7-13(18-11)5-2-3-6-13/h9-11H,2-8,14H2,1H3
InChIKeyIOKNGSVLBXCTQO-UHFFFAOYSA-N
XLogP1.79
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl]cyclopropanamine
CID 102901261
4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole
CID 102900177
3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazole-4-carboxylic acid
CID 102898704
N-[1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrazol-4-yl]ethyl]propan-1-amine
CID 102900643
N-[[3-methyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrazol-4-yl]methyl]ethanamine
CID 102901212
3,5-diethyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrazole
CID 102901064
2-ethyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazole
CID 102846459
1-[4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)phenyl]ethanamine
CID 102896304
4-(chloromethyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazole
CID 106720824
1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazole
CID 102846457
N-methyl-2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazol-4-yl]ethanamine
CID 102900142
1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrazol-4-yl]propan-1-one
CID 102900615

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine?
The IUPAC name of 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine (CID 102900151) is 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine?
The canonical SMILES for 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine is CC(N)c1ncn(CC2CCC3(CCCC3)O2)n1.
What is the InChIKey of 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine?
The InChIKey is IOKNGSVLBXCTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10(14)12-15-9-17(16-12)8-11-4-7-13(18-11)5-2-3-6-13/h9-11H,2-8,14H2,1H3.
What are the key properties of 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine?
1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine has a molecular weight of 250.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine is sourced from PubChem (CID 102900151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).