1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine

C13H22N2O2S — CID 43382637

IUPAC1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCCC(C)CN(C)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C13H22N2O2S/c1-5-10(2)9-15(3)13-7-6-11(8-12(13)14)18(4,16)17/h6-8,10H,5,9,14H2,1-4H3
InChIKeyFJHQEGOXOITKRI-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.15
Rot. Bonds5

About 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 43382637) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID43382637
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCCC(C)CN(C)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C13H22N2O2S/c1-5-10(2)9-15(3)13-7-6-11(8-12(13)14)18(4,16)17/h6-8,10H,5,9,14H2,1-4H3
InChIKeyFJHQEGOXOITKRI-UHFFFAOYSA-N
XLogP2.15
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-ethyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 79477025
1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 43447947
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
4-[methyl(2-methylbutyl)amino]-3-(trifluoromethyl)benzenesulfonamide
CID 133321695
1-N-methyl-1-N-(2-methylsulfanylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 112656763
1-N-(2-methoxyethyl)-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
CID 61427697
2-[methyl(2-methylbutyl)amino]-5-sulfamoylbenzoic acid
CID 43296175
3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 61429947
2-(2-amino-4-methylsulfonyl-N-propan-2-ylanilino)acetamide
CID 54989457
3-amino-N,4-dimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 43295498
1-N-cyclopropyl-1-N-(3-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 78973880

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine (CID 43382637) is 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine is CCC(C)CN(C)c1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is FJHQEGOXOITKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-10(2)9-15(3)13-7-6-11(8-12(13)14)18(4,16)17/h6-8,10H,5,9,14H2,1-4H3.
What are the key properties of 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 270.40 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 43382637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).