3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine

C16H27N3O — CID 80682267

IUPAC3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine
SMILESCCOC1CC(NCCc2cnn(C)c2)C12CCCC2
InChIInChI=1S/C16H27N3O/c1-3-20-15-10-14(16(15)7-4-5-8-16)17-9-6-13-11-18-19(2)12-13/h11-12,14-15,17H,3-10H2,1-2H3
InChIKeyVFXWWWWUFQKQPU-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.29
Rot. Bonds6

About 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine

3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine (PubChem CID 80682267) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine
PubChem CID80682267
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine
SMILESCCOC1CC(NCCc2cnn(C)c2)C12CCCC2
InChIInChI=1S/C16H27N3O/c1-3-20-15-10-14(16(15)7-4-5-8-16)17-9-6-13-11-18-19(2)12-13/h11-12,14-15,17H,3-10H2,1-2H3
InChIKeyVFXWWWWUFQKQPU-UHFFFAOYSA-N
XLogP2.29
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine?
The IUPAC name of 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine (CID 80682267) is 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine?
The canonical SMILES for 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine is CCOC1CC(NCCc2cnn(C)c2)C12CCCC2.
What is the InChIKey of 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine?
The InChIKey is VFXWWWWUFQKQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-20-15-10-14(16(15)7-4-5-8-16)17-9-6-13-11-18-19(2)12-13/h11-12,14-15,17H,3-10H2,1-2H3.
What are the key properties of 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine?
3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]spiro[3.4]octan-1-amine is sourced from PubChem (CID 80682267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).