1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine

C12H21NO2S — CID 154531002

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine
SMILESCCCS(=O)(=O)CNCC1CC2C=CC1C2
InChIInChI=1S/C12H21NO2S/c1-2-5-16(14,15)9-13-8-12-7-10-3-4-11(12)6-10/h3-4,10-13H,2,5-9H2,1H3
InChIKeyOWUGGKNZODHECS-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.57
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine (PubChem CID 154531002) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine
PubChem CID154531002
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine
SMILESCCCS(=O)(=O)CNCC1CC2C=CC1C2
InChIInChI=1S/C12H21NO2S/c1-2-5-16(14,15)9-13-8-12-7-10-3-4-11(12)6-10/h3-4,10-13H,2,5-9H2,1H3
InChIKeyOWUGGKNZODHECS-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

n-(Bicyclo(2.2.1)hept-5-ene-2-ylmethyl)ethanesulfonamide
CID 18468853
N-(bicyclo(2.2.1)hept-5-ene-2-ylmethyl)propanesulfonamide
CID 18468854
N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]propane-1-sulfonamide
CID 3303907
N-[2-(2-bicyclo[2.2.1]hept-5-enylmethylamino)ethyl]ethanesulfonamide
CID 4223114
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine
CID 43225119
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43757090
2-(2-Bicyclo[2.2.1]hept-5-enylmethylamino)ethanesulfonamide
CID 43777329
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothian-4-amine
CID 43778629
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-1,1-dioxothian-4-amine
CID 43778644
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43780144
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43780159
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54905184

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine (CID 154531002) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine is CCCS(=O)(=O)CNCC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine?
The InChIKey is OWUGGKNZODHECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-2-5-16(14,15)9-13-8-12-7-10-3-4-11(12)6-10/h3-4,10-13H,2,5-9H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine has a molecular weight of 243.37 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-(propylsulfonylmethyl)methanamine is sourced from PubChem (CID 154531002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).