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

C13H23NO2S — CID 54905184

IUPACN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)C1CC2C=CC1C2
InChIInChI=1S/C13H23NO2S/c1-10(14-6-3-7-17(2,15)16)13-9-11-4-5-12(13)8-11/h4-5,10-14H,3,6-9H2,1-2H3
InChIKeyYMZJRUCPMDPIHX-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.61
Rot. Bonds6

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

N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine (PubChem CID 54905184) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine
PubChem CID54905184
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine
SMILESCC(NCCCS(C)(=O)=O)C1CC2C=CC1C2
InChIInChI=1S/C13H23NO2S/c1-10(14-6-3-7-17(2,15)16)13-9-11-4-5-12(13)8-11/h4-5,10-14H,3,6-9H2,1-2H3
InChIKeyYMZJRUCPMDPIHX-UHFFFAOYSA-N
XLogP1.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.61
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-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine (CID 54905184) is N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine is CC(NCCCS(C)(=O)=O)C1CC2C=CC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine?
The InChIKey is YMZJRUCPMDPIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-10(14-6-3-7-17(2,15)16)13-9-11-4-5-12(13)8-11/h4-5,10-14H,3,6-9H2,1-2H3.
What are the key properties of N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine?
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 54905184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).