N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine

C14H27NO2S — CID 75387511

IUPACN-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
SMILESCC(C)(CCS(C)(=O)=O)CNCC1CC=CCC1
InChIInChI=1S/C14H27NO2S/c1-14(2,9-10-18(3,16)17)12-15-11-13-7-5-4-6-8-13/h4-5,13,15H,6-12H2,1-3H3
InChIKeyNWIIKJSKFDBSAG-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.39
Rot. Bonds7

About N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine

N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine (PubChem CID 75387511) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
PubChem CID75387511
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine
SMILESCC(C)(CCS(C)(=O)=O)CNCC1CC=CCC1
InChIInChI=1S/C14H27NO2S/c1-14(2,9-10-18(3,16)17)12-15-11-13-7-5-4-6-8-13/h4-5,13,15H,6-12H2,1-3H3
InChIKeyNWIIKJSKFDBSAG-UHFFFAOYSA-N
XLogP2.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.39
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-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine (CID 75387511) is N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine is CC(C)(CCS(C)(=O)=O)CNCC1CC=CCC1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is NWIIKJSKFDBSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-14(2,9-10-18(3,16)17)12-15-11-13-7-5-4-6-8-13/h4-5,13,15H,6-12H2,1-3H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine?
N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 273.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-2,2-dimethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 75387511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).