N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine

C11H21NS — CID 79551298

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine
SMILESCSCCNCC1CC2CCC1C2
InChIInChI=1S/C11H21NS/c1-13-5-4-12-8-11-7-9-2-3-10(11)6-9/h9-12H,2-8H2,1H3
InChIKeyKDBJURYXAYACQR-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.38
Rot. Bonds5

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine (PubChem CID 79551298) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine
PubChem CID79551298
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine
SMILESCSCCNCC1CC2CCC1C2
InChIInChI=1S/C11H21NS/c1-13-5-4-12-8-11-7-9-2-3-10(11)6-9/h9-12H,2-8H2,1H3
InChIKeyKDBJURYXAYACQR-UHFFFAOYSA-N
XLogP2.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine (CID 79551298) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine is CSCCNCC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine?
The InChIKey is KDBJURYXAYACQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-13-5-4-12-8-11-7-9-2-3-10(11)6-9/h9-12H,2-8H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfanylethanamine has a molecular weight of 199.36 g/mol, XLogP of 2.38, 5 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]heptanylmethyl)-2-methylsulfanylethanamine is sourced from PubChem (CID 79551298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).