1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine

C12H20N2O2S — CID 43447947

IUPAC1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
SMILESCCCCN(C)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H20N2O2S/c1-4-5-8-14(2)12-7-6-10(9-11(12)13)17(3,15)16/h6-7,9H,4-5,8,13H2,1-3H3
InChIKeyVBALVZJGOLQCEU-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.91
Rot. Bonds5

About 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine

1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 43447947) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
PubChem CID43447947
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine
SMILESCCCCN(C)c1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H20N2O2S/c1-4-5-8-14(2)12-7-6-10(9-11(12)13)17(3,15)16/h6-7,9H,4-5,8,13H2,1-3H3
InChIKeyVBALVZJGOLQCEU-UHFFFAOYSA-N
XLogP1.91
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.91
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-butyl-1-N-cyclopropyl-4-methylsulfonylbenzene-1,2-diamine
CID 61440950
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
1-N-methyl-1-N-(2-methylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43382637
2-N,4-N-dibutyl-2-N,4-N-dimethylbenzene-1,2,4,5-tetramine
CID 25223449
1-N-methyl-4-methylsulfonyl-1-N-(2-thiophen-2-ylethyl)benzene-1,2-diamine
CID 79476498
4-iodo-1-N-methyl-1-N-pentylbenzene-1,2-diamine
CID 66065676
N-butyl-N-ethyl-2,4-bis(methylsulfonyl)aniline
CID 51284641
3-amino-4-[butyl(methyl)amino]-N-methylbenzamide
CID 82989106
1-N-ethyl-4-methylsulfonyl-1-N-phenylbenzene-1,2-diamine
CID 43447936
3-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
3-amino-4-[methyl(3-methylbutyl)amino]benzenesulfonamide
CID 61429947

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine (CID 43447947) is 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine is CCCCN(C)c1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is VBALVZJGOLQCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-4-5-8-14(2)12-7-6-10(9-11(12)13)17(3,15)16/h6-7,9H,4-5,8,13H2,1-3H3.
What are the key properties of 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine?
1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 256.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-1-N-methyl-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 43447947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).