1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine

C12H21NS — CID 63981187

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCNC(C)C1CC2C=CC1C2
InChIInChI=1S/C12H21NS/c1-9(13-5-6-14-2)12-8-10-3-4-11(12)7-10/h3-4,9-13H,5-8H2,1-2H3
InChIKeyDFWJWLSFGADWIR-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.54
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine (PubChem CID 63981187) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine
PubChem CID63981187
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine
SMILESCSCCNC(C)C1CC2C=CC1C2
InChIInChI=1S/C12H21NS/c1-9(13-5-6-14-2)12-8-10-3-4-11(12)7-10/h3-4,9-13H,5-8H2,1-2H3
InChIKeyDFWJWLSFGADWIR-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine (CID 63981187) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine is CSCCNC(C)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine?
The InChIKey is DFWJWLSFGADWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-9(13-5-6-14-2)12-8-10-3-4-11(12)7-10/h3-4,9-13H,5-8H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine has a molecular weight of 211.37 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(2-methylsulfanylethyl)ethanamine is sourced from PubChem (CID 63981187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).