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

C12H21NO2S — CID 61020766

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H21NO2S/c1-16(14,15)6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3
InChIKeyUKLRNPGTSYQLEF-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.22
Rot. Bonds6

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

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine (PubChem CID 61020766) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine
PubChem CID61020766
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine
SMILESCS(=O)(=O)CCCNCC1CC2C=CC1C2
InChIInChI=1S/C12H21NO2S/c1-16(14,15)6-2-5-13-9-12-8-10-3-4-11(12)7-10/h3-4,10-13H,2,5-9H2,1H3
InChIKeyUKLRNPGTSYQLEF-UHFFFAOYSA-N
XLogP1.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylsulfonylpropan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine (CID 61020766) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine is CS(=O)(=O)CCCNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine?
The InChIKey is UKLRNPGTSYQLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-16(14,15)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-methylsulfonylpropan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine has a molecular weight of 243.37 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 61020766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).