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

C15H25NS — CID 80600949

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCS1)C1CC2C=CC1C2
InChIInChI=1S/C15H25NS/c1-11(15-9-12-5-6-13(15)8-12)16-10-14-4-2-3-7-17-14/h5-6,11-16H,2-4,7-10H2,1H3
InChIKeyGLDSRMGSMHREBJ-UHFFFAOYSA-N
MW251.44 g/mol
LogP3.46
Rot. Bonds4

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

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine (PubChem CID 80600949) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine
PubChem CID80600949
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine
SMILESCC(NCC1CCCCS1)C1CC2C=CC1C2
InChIInChI=1S/C15H25NS/c1-11(15-9-12-5-6-13(15)8-12)16-10-14-4-2-3-7-17-14/h5-6,11-16H,2-4,7-10H2,1H3
InChIKeyGLDSRMGSMHREBJ-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine (CID 80600949) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine is CC(NCC1CCCCS1)C1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine?
The InChIKey is GLDSRMGSMHREBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-11(15-9-12-5-6-13(15)8-12)16-10-14-4-2-3-7-17-14/h5-6,11-16H,2-4,7-10H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(thian-2-ylmethyl)ethanamine has a molecular weight of 251.44 g/mol, XLogP of 3.46, 4 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-(thian-2-ylmethyl)ethanamine is sourced from PubChem (CID 80600949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).