4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine

C15H31NO2S — CID 58297179

IUPAC4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine
SMILESCC(C)(C)C(C)(C)NC1CCC(CS(C)(=O)=O)CC1
InChIInChI=1S/C15H31NO2S/c1-14(2,3)15(4,5)16-13-9-7-12(8-10-13)11-19(6,17)18/h12-13,16H,7-11H2,1-6H3
InChIKeyUTUMKWSKVLXTMC-UHFFFAOYSA-N
MW289.48 g/mol
LogP3.00
Rot. Bonds4

About 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine

4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine (PubChem CID 58297179) has the molecular formula C15H31NO2S and a molecular weight of 289.48 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine
PubChem CID58297179
Molecular FormulaC15H31NO2S
Molecular Weight289.48 g/mol
Exact Mass289.21
IUPAC Name4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine
SMILESCC(C)(C)C(C)(C)NC1CCC(CS(C)(=O)=O)CC1
InChIInChI=1S/C15H31NO2S/c1-14(2,3)15(4,5)16-13-9-7-12(8-10-13)11-19(6,17)18/h12-13,16H,7-11H2,1-6H3
InChIKeyUTUMKWSKVLXTMC-UHFFFAOYSA-N
XLogP3.00
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine?
The IUPAC name of 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine (CID 58297179) is 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine is CC(C)(C)C(C)(C)NC1CCC(CS(C)(=O)=O)CC1.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine?
The InChIKey is UTUMKWSKVLXTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-14(2,3)15(4,5)16-13-9-7-12(8-10-13)11-19(6,17)18/h12-13,16H,7-11H2,1-6H3.
What are the key properties of 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine?
4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine has a molecular weight of 289.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-(2,3,3-trimethylbutan-2-yl)cyclohexan-1-amine is sourced from PubChem (CID 58297179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).