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

C12H23NO2S — CID 64629301

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCCC1=CCCCC1
InChIInChI=1S/C12H23NO2S/c1-11(10-16(2,14)15)13-9-8-12-6-4-3-5-7-12/h6,11,13H,3-5,7-10H2,1-2H3
InChIKeyVHLICDUNOMEOMG-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.90
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine (PubChem CID 64629301) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine
PubChem CID64629301
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCCC1=CCCCC1
InChIInChI=1S/C12H23NO2S/c1-11(10-16(2,14)15)13-9-8-12-6-4-3-5-7-12/h6,11,13H,3-5,7-10H2,1-2H3
InChIKeyVHLICDUNOMEOMG-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.90
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-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine (CID 64629301) is N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is VHLICDUNOMEOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-11(10-16(2,14)15)13-9-8-12-6-4-3-5-7-12/h6,11,13H,3-5,7-10H2,1-2H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine?
N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 245.39 g/mol, XLogP of 1.90, 6 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]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 64629301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).