N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine

C15H25N3O2 — CID 79923594

IUPACN-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(C2CCOC3(CCOC3)C2)n1
InChIInChI=1S/C15H25N3O2/c1-2-6-16-11-13-3-7-18(17-13)14-4-8-20-15(10-14)5-9-19-12-15/h3,7,14,16H,2,4-6,8-12H2,1H3
InChIKeyCOJWXZXWXGVPPA-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.89
Rot. Bonds5

About N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine

N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine (PubChem CID 79923594) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine
PubChem CID79923594
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(C2CCOC3(CCOC3)C2)n1
InChIInChI=1S/C15H25N3O2/c1-2-6-16-11-13-3-7-18(17-13)14-4-8-20-15(10-14)5-9-19-12-15/h3,7,14,16H,2,4-6,8-12H2,1H3
InChIKeyCOJWXZXWXGVPPA-UHFFFAOYSA-N
XLogP1.89
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.89
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 N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine (CID 79923594) is N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(C2CCOC3(CCOC3)C2)n1.
What is the InChIKey of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine?
The InChIKey is COJWXZXWXGVPPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-2-6-16-11-13-3-7-18(17-13)14-4-8-20-15(10-14)5-9-19-12-15/h3,7,14,16H,2,4-6,8-12H2,1H3.
What are the key properties of N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine?
N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,6-dioxaspiro[4.5]decan-9-yl)pyrazol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 79923594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).