N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine

C12H21NS — CID 63983579

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H21NS/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3
InChIKeyKGEHUUYZZPYGRM-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.54
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine (PubChem CID 63983579) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine
PubChem CID63983579
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H21NS/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3
InChIKeyKGEHUUYZZPYGRM-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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 N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine (CID 63983579) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine is CSCCCNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine?
The InChIKey is KGEHUUYZZPYGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-14-6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine has a molecular weight of 211.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63983579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).