[2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine

C14H29NO2S — CID 81011249

IUPAC[2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine
SMILESCCS(=O)(=O)CCCC1CC(C)(C)CCC1CN
InChIInChI=1S/C14H29NO2S/c1-4-18(16,17)9-5-6-12-10-14(2,3)8-7-13(12)11-15/h12-13H,4-11,15H2,1-3H3
InChIKeyCELKFVQPMAMCII-UHFFFAOYSA-N
MW275.46 g/mol
LogP2.60
Rot. Bonds6

About [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine

[2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine (PubChem CID 81011249) has the molecular formula C14H29NO2S and a molecular weight of 275.46 g/mol. Its IUPAC name is [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine
PubChem CID81011249
Molecular FormulaC14H29NO2S
Molecular Weight275.46 g/mol
Exact Mass275.19
IUPAC Name[2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine
SMILESCCS(=O)(=O)CCCC1CC(C)(C)CCC1CN
InChIInChI=1S/C14H29NO2S/c1-4-18(16,17)9-5-6-12-10-14(2,3)8-7-13(12)11-15/h12-13H,4-11,15H2,1-3H3
InChIKeyCELKFVQPMAMCII-UHFFFAOYSA-N
XLogP2.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine?
The IUPAC name of [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine (CID 81011249) is [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine.
What is the SMILES notation for [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine?
The canonical SMILES for [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine is CCS(=O)(=O)CCCC1CC(C)(C)CCC1CN.
What is the InChIKey of [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine?
The InChIKey is CELKFVQPMAMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO2S/c1-4-18(16,17)9-5-6-12-10-14(2,3)8-7-13(12)11-15/h12-13H,4-11,15H2,1-3H3.
What are the key properties of [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine?
[2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine has a molecular weight of 275.46 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylsulfonylpropyl)-4,4-dimethylcyclohexyl]methanamine is sourced from PubChem (CID 81011249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).