N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine

C15H33NO2S — CID 115820792

IUPACN-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine
SMILESCCNC(CCCS(C)(=O)=O)CC(C)CC(C)(C)C
InChIInChI=1S/C15H33NO2S/c1-7-16-14(9-8-10-19(6,17)18)11-13(2)12-15(3,4)5/h13-14,16H,7-12H2,1-6H3
InChIKeyXMXYWPSSSJDVAZ-UHFFFAOYSA-N
MW291.50 g/mol
LogP3.25
Rot. Bonds9

About N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine

N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine (PubChem CID 115820792) has the molecular formula C15H33NO2S and a molecular weight of 291.50 g/mol. Its IUPAC name is N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine.

Molecular Properties

Compound NameN-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine
PubChem CID115820792
Molecular FormulaC15H33NO2S
Molecular Weight291.50 g/mol
Exact Mass291.22
IUPAC NameN-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine
SMILESCCNC(CCCS(C)(=O)=O)CC(C)CC(C)(C)C
InChIInChI=1S/C15H33NO2S/c1-7-16-14(9-8-10-19(6,17)18)11-13(2)12-15(3,4)5/h13-14,16H,7-12H2,1-6H3
InChIKeyXMXYWPSSSJDVAZ-UHFFFAOYSA-N
XLogP3.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine?
The IUPAC name of N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine (CID 115820792) is N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine.
What is the SMILES notation for N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine?
The canonical SMILES for N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine is CCNC(CCCS(C)(=O)=O)CC(C)CC(C)(C)C.
What is the InChIKey of N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine?
The InChIKey is XMXYWPSSSJDVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO2S/c1-7-16-14(9-8-10-19(6,17)18)11-13(2)12-15(3,4)5/h13-14,16H,7-12H2,1-6H3.
What are the key properties of N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine?
N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine has a molecular weight of 291.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,8,8-trimethyl-1-methylsulfonylnonan-4-amine is sourced from PubChem (CID 115820792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).