3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine

C13H21N3O — CID 65294616

IUPAC3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCc2cn[nH]c2)C12CCC2
InChIInChI=1S/C13H21N3O/c1-2-17-12-6-11(13(12)4-3-5-13)14-7-10-8-15-16-9-10/h8-9,11-12,14H,2-7H2,1H3,(H,15,16)
InChIKeyFBNXBPFQSPEYJF-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.85
Rot. Bonds5

About 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine

3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine (PubChem CID 65294616) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine
PubChem CID65294616
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCc2cn[nH]c2)C12CCC2
InChIInChI=1S/C13H21N3O/c1-2-17-12-6-11(13(12)4-3-5-13)14-7-10-8-15-16-9-10/h8-9,11-12,14H,2-7H2,1H3,(H,15,16)
InChIKeyFBNXBPFQSPEYJF-UHFFFAOYSA-N
XLogP1.85
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine?
The IUPAC name of 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine (CID 65294616) is 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine.
What is the SMILES notation for 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine?
The canonical SMILES for 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine is CCOC1CC(NCc2cn[nH]c2)C12CCC2.
What is the InChIKey of 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine?
The InChIKey is FBNXBPFQSPEYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-17-12-6-11(13(12)4-3-5-13)14-7-10-8-15-16-9-10/h8-9,11-12,14H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine?
3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(1H-pyrazol-4-ylmethyl)spiro[3.3]heptan-1-amine is sourced from PubChem (CID 65294616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).