4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine

C14H27NO2S — CID 167126841

IUPAC4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
SMILESCCC(C)(C)C1=CCC(NCCS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO2S/c1-5-14(2,3)12-6-8-13(9-7-12)15-10-11-18(4,16)17/h6,13,15H,5,7-11H2,1-4H3
InChIKeyDIGHRAJJSVCHCM-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.54
Rot. Bonds6

About 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine

4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine (PubChem CID 167126841) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
PubChem CID167126841
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
SMILESCCC(C)(C)C1=CCC(NCCS(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO2S/c1-5-14(2,3)12-6-8-13(9-7-12)15-10-11-18(4,16)17/h6,13,15H,5,7-11H2,1-4H3
InChIKeyDIGHRAJJSVCHCM-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.54
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 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The IUPAC name of 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine (CID 167126841) is 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The canonical SMILES for 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine is CCC(C)(C)C1=CCC(NCCS(C)(=O)=O)CC1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
The InChIKey is DIGHRAJJSVCHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-5-14(2,3)12-6-8-13(9-7-12)15-10-11-18(4,16)17/h6,13,15H,5,7-11H2,1-4H3.
What are the key properties of 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine?
4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine has a molecular weight of 273.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine is sourced from PubChem (CID 167126841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).