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

C14H23NO2S — CID 104519964

IUPAC1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1cc(C)ccc1C)C(C)S(C)(=O)=O
InChIInChI=1S/C14H23NO2S/c1-10-6-7-11(2)13(8-10)9-14(15-4)12(3)18(5,16)17/h6-8,12,14-15H,9H2,1-5H3
InChIKeyZETBUZBLIJRHPT-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.87
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine (PubChem CID 104519964) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine
PubChem CID104519964
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine
SMILESCNC(Cc1cc(C)ccc1C)C(C)S(C)(=O)=O
InChIInChI=1S/C14H23NO2S/c1-10-6-7-11(2)13(8-10)9-14(15-4)12(3)18(5,16)17/h6-8,12,14-15H,9H2,1-5H3
InChIKeyZETBUZBLIJRHPT-UHFFFAOYSA-N
XLogP1.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine
CID 113422160
1-(2,5-dimethylphenyl)-3-methoxy-N-methylpentan-2-amine
CID 116715583
1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine
CID 113422166
1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol
CID 62472724
N-ethyl-1-(2-methylphenyl)-3-methylsulfonylbutan-2-amine
CID 113422155
3-(2,5-dimethylphenyl)-1,1,1-trifluoro-N-methylpropan-2-amine
CID 115802743
1-(2,4-dimethylphenyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 63508884
2-(2,5-dimethylphenyl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylethanamine
CID 65298907
1-(2,5-dimethylphenyl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135800
1-(2,5-dimethylphenyl)-N-methylpent-4-yn-2-amine
CID 114977590
[3-cyclopropyl-1-(2,5-dimethylphenyl)butan-2-yl]hydrazine
CID 105287697
1-(2,4-dimethylphenyl)-2-methylsulfonylpropan-1-amine
CID 82360037

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine (CID 104519964) is 1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine is CNC(Cc1cc(C)ccc1C)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine?
The InChIKey is ZETBUZBLIJRHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10-6-7-11(2)13(8-10)9-14(15-4)12(3)18(5,16)17/h6-8,12,14-15H,9H2,1-5H3.
What are the key properties of 1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine?
1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine has a molecular weight of 269.41 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-N-methyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 104519964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).