N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine

C13H25NO2S — CID 65093370

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)CCCNCCC1=CCCCC1
InChIInChI=1S/C13H25NO2S/c1-2-17(15,16)12-6-10-14-11-9-13-7-4-3-5-8-13/h7,14H,2-6,8-12H2,1H3
InChIKeyGFZOTUCUANAMGV-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.29
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine

N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine (PubChem CID 65093370) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine
PubChem CID65093370
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)CCCNCCC1=CCCCC1
InChIInChI=1S/C13H25NO2S/c1-2-17(15,16)12-6-10-14-11-9-13-7-4-3-5-8-13/h7,14H,2-6,8-12H2,1H3
InChIKeyGFZOTUCUANAMGV-UHFFFAOYSA-N
XLogP2.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.29
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-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine (CID 65093370) is N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine is CCS(=O)(=O)CCCNCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine?
The InChIKey is GFZOTUCUANAMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-2-17(15,16)12-6-10-14-11-9-13-7-4-3-5-8-13/h7,14H,2-6,8-12H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine?
N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine has a molecular weight of 259.41 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-ethylsulfonylpropan-1-amine is sourced from PubChem (CID 65093370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).