N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine

C15H25N3O3 — CID 79910319

IUPACN-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C15H25N3O3/c1-19-7-4-16-9-13-10-17-18(11-13)14-2-5-21-15(8-14)3-6-20-12-15/h10-11,14,16H,2-9,12H2,1H3
InChIKeyXIAYEJANKGNRGG-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.13
Rot. Bonds6

About N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 79910319) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID79910319
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC NameN-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cnn(C2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C15H25N3O3/c1-19-7-4-16-9-13-10-17-18(11-13)14-2-5-21-15(8-14)3-6-20-12-15/h10-11,14,16H,2-9,12H2,1H3
InChIKeyXIAYEJANKGNRGG-UHFFFAOYSA-N
XLogP1.13
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine (CID 79910319) is N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cnn(C2CCOC3(CCOC3)C2)c1.
What is the InChIKey of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is XIAYEJANKGNRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-19-7-4-16-9-13-10-17-18(11-13)14-2-5-21-15(8-14)3-6-20-12-15/h10-11,14,16H,2-9,12H2,1H3.
What are the key properties of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 295.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 79910319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).