N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine

C15H27NO2S — CID 75378004

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
SMILESCC(C)(CCS(C)(=O)=O)CNCC1CC2C=CC1C2
InChIInChI=1S/C15H27NO2S/c1-15(2,6-7-19(3,17)18)11-16-10-14-9-12-4-5-13(14)8-12/h4-5,12-14,16H,6-11H2,1-3H3
InChIKeyGEZWEKFVCVMZKD-UHFFFAOYSA-N
MW285.45 g/mol
LogP2.25
Rot. Bonds7

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine (PubChem CID 75378004) has the molecular formula C15H27NO2S and a molecular weight of 285.45 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
PubChem CID75378004
Molecular FormulaC15H27NO2S
Molecular Weight285.45 g/mol
Exact Mass285.18
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
SMILESCC(C)(CCS(C)(=O)=O)CNCC1CC2C=CC1C2
InChIInChI=1S/C15H27NO2S/c1-15(2,6-7-19(3,17)18)11-16-10-14-9-12-4-5-13(14)8-12/h4-5,12-14,16H,6-11H2,1-3H3
InChIKeyGEZWEKFVCVMZKD-UHFFFAOYSA-N
XLogP2.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine (CID 75378004) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine is CC(C)(CCS(C)(=O)=O)CNCC1CC2C=CC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is GEZWEKFVCVMZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2S/c1-15(2,6-7-19(3,17)18)11-16-10-14-9-12-4-5-13(14)8-12/h4-5,12-14,16H,6-11H2,1-3H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 285.45 g/mol, XLogP of 2.25, 7 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)-2,2-dimethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 75378004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).