3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine

C17H25NOS — CID 65294566

IUPAC3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCCSc2ccccc2)C12CCC2
InChIInChI=1S/C17H25NOS/c1-2-19-16-13-15(17(16)9-6-10-17)18-11-12-20-14-7-4-3-5-8-14/h3-5,7-8,15-16,18H,2,6,9-13H2,1H3
InChIKeyBIQGUZWRZWISFE-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.72
Rot. Bonds7

About 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine

3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine (PubChem CID 65294566) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine
PubChem CID65294566
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine
SMILESCCOC1CC(NCCSc2ccccc2)C12CCC2
InChIInChI=1S/C17H25NOS/c1-2-19-16-13-15(17(16)9-6-10-17)18-11-12-20-14-7-4-3-5-8-14/h3-5,7-8,15-16,18H,2,6,9-13H2,1H3
InChIKeyBIQGUZWRZWISFE-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine?
The IUPAC name of 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine (CID 65294566) is 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine.
What is the SMILES notation for 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine?
The canonical SMILES for 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine is CCOC1CC(NCCSc2ccccc2)C12CCC2.
What is the InChIKey of 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine?
The InChIKey is BIQGUZWRZWISFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-2-19-16-13-15(17(16)9-6-10-17)18-11-12-20-14-7-4-3-5-8-14/h3-5,7-8,15-16,18H,2,6,9-13H2,1H3.
What are the key properties of 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine?
3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-(2-phenylsulfanylethyl)spiro[3.3]heptan-1-amine is sourced from PubChem (CID 65294566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).