1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine

C16H27NO2S — CID 115800160

IUPAC1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1cc(C)cc(C)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO2S/c1-7-17-15(16(4,5)20(6,18)19)11-14-9-12(2)8-13(3)10-14/h8-10,15,17H,7,11H2,1-6H3
InChIKeyPQOOENTWTVHPHM-UHFFFAOYSA-N
MW297.46 g/mol
LogP2.65
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine

1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine (PubChem CID 115800160) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
PubChem CID115800160
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1cc(C)cc(C)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO2S/c1-7-17-15(16(4,5)20(6,18)19)11-14-9-12(2)8-13(3)10-14/h8-10,15,17H,7,11H2,1-6H3
InChIKeyPQOOENTWTVHPHM-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine (CID 115800160) is 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine is CCNC(Cc1cc(C)cc(C)c1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine?
The InChIKey is PQOOENTWTVHPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-7-17-15(16(4,5)20(6,18)19)11-14-9-12(2)8-13(3)10-14/h8-10,15,17H,7,11H2,1-6H3.
What are the key properties of 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine?
1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine has a molecular weight of 297.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 115800160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).