N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine

C14H29NO3S — CID 62597813

IUPACN-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
SMILESCC1CC(OCCNCCS(C)(=O)=O)CC(C)(C)C1
InChIInChI=1S/C14H29NO3S/c1-12-9-13(11-14(2,3)10-12)18-7-5-15-6-8-19(4,16)17/h12-13,15H,5-11H2,1-4H3
InChIKeyCOBLWHASQXFJJU-UHFFFAOYSA-N
MW291.46 g/mol
LogP1.85
Rot. Bonds7

About N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine

N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine (PubChem CID 62597813) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
PubChem CID62597813
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC NameN-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine
SMILESCC1CC(OCCNCCS(C)(=O)=O)CC(C)(C)C1
InChIInChI=1S/C14H29NO3S/c1-12-9-13(11-14(2,3)10-12)18-7-5-15-6-8-19(4,16)17/h12-13,15H,5-11H2,1-4H3
InChIKeyCOBLWHASQXFJJU-UHFFFAOYSA-N
XLogP1.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine?
The IUPAC name of N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine (CID 62597813) is N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine.
What is the SMILES notation for N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine?
The canonical SMILES for N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine is CC1CC(OCCNCCS(C)(=O)=O)CC(C)(C)C1.
What is the InChIKey of N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine?
The InChIKey is COBLWHASQXFJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-12-9-13(11-14(2,3)10-12)18-7-5-15-6-8-19(4,16)17/h12-13,15H,5-11H2,1-4H3.
What are the key properties of N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine?
N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine has a molecular weight of 291.46 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-2-(3,3,5-trimethylcyclohexyl)oxyethanamine is sourced from PubChem (CID 62597813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).