4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine

C12H25NO2S — CID 107759771

IUPAC4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine
SMILESCCC(C)CS(=O)(=O)C1CC(C)CCC1N
InChIInChI=1S/C12H25NO2S/c1-4-9(2)8-16(14,15)12-7-10(3)5-6-11(12)13/h9-12H,4-8,13H2,1-3H3
InChIKeyXMCQTOPSPYSNRQ-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.96
Rot. Bonds4

About 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine

4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine (PubChem CID 107759771) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine
PubChem CID107759771
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine
SMILESCCC(C)CS(=O)(=O)C1CC(C)CCC1N
InChIInChI=1S/C12H25NO2S/c1-4-9(2)8-16(14,15)12-7-10(3)5-6-11(12)13/h9-12H,4-8,13H2,1-3H3
InChIKeyXMCQTOPSPYSNRQ-UHFFFAOYSA-N
XLogP1.96
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine?
The IUPAC name of 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine (CID 107759771) is 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine.
What is the SMILES notation for 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine?
The canonical SMILES for 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine is CCC(C)CS(=O)(=O)C1CC(C)CCC1N.
What is the InChIKey of 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine?
The InChIKey is XMCQTOPSPYSNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-4-9(2)8-16(14,15)12-7-10(3)5-6-11(12)13/h9-12H,4-8,13H2,1-3H3.
What are the key properties of 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine?
4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine has a molecular weight of 247.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylbutylsulfonyl)cyclohexan-1-amine is sourced from PubChem (CID 107759771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).