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

C18H25NOS — CID 65294128

IUPAC3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine
SMILESC=CCSc1ccccc1NC1CC(OCC)C12CCC2
InChIInChI=1S/C18H25NOS/c1-3-12-21-15-9-6-5-8-14(15)19-16-13-17(20-4-2)18(16)10-7-11-18/h3,5-6,8-9,16-17,19H,1,4,7,10-13H2,2H3
InChIKeyXMCXNKXEKKFOTF-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.72
Rot. Bonds7

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

3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine (PubChem CID 65294128) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is 3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine
PubChem CID65294128
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC Name3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine
SMILESC=CCSc1ccccc1NC1CC(OCC)C12CCC2
InChIInChI=1S/C18H25NOS/c1-3-12-21-15-9-6-5-8-14(15)19-16-13-17(20-4-2)18(16)10-7-11-18/h3,5-6,8-9,16-17,19H,1,4,7,10-13H2,2H3
InChIKeyXMCXNKXEKKFOTF-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine?
The IUPAC name of 3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine (CID 65294128) is 3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine.
What is the SMILES notation for 3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine?
The canonical SMILES for 3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine is C=CCSc1ccccc1NC1CC(OCC)C12CCC2.
What is the InChIKey of 3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine?
The InChIKey is XMCXNKXEKKFOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-3-12-21-15-9-6-5-8-14(15)19-16-13-17(20-4-2)18(16)10-7-11-18/h3,5-6,8-9,16-17,19H,1,4,7,10-13H2,2H3.
What are the key properties of 3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine?
3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine has a molecular weight of 303.47 g/mol, XLogP of 4.72, 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-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine is sourced from PubChem (CID 65294128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).