4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine

C13H22N2O4S — CID 83008502

IUPAC4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine
SMILESCOc1cc(N)c(NCC(C)(C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C13H22N2O4S/c1-13(2,20(5,16)17)8-15-10-7-12(19-4)11(18-3)6-9(10)14/h6-7,15H,8,14H2,1-5H3
InChIKeySAQGLOQCDWMHEU-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.52
Rot. Bonds6

About 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine

4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine (PubChem CID 83008502) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine
PubChem CID83008502
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine
SMILESCOc1cc(N)c(NCC(C)(C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C13H22N2O4S/c1-13(2,20(5,16)17)8-15-10-7-12(19-4)11(18-3)6-9(10)14/h6-7,15H,8,14H2,1-5H3
InChIKeySAQGLOQCDWMHEU-UHFFFAOYSA-N
XLogP1.52
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-amino-4,5-dimethoxyanilino)-2,2-dimethylpropanamide
CID 106275255
N-(2-amino-4,5-dimethoxyphenyl)-1-methylsulfonylmethanesulfonamide
CID 82838671
2-(2-amino-4,5-dimethoxyanilino)acetamide
CID 83001750
methyl 2-(2-amino-4,5-dimethoxyanilino)acetate
CID 83001432
4-iodo-1-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine
CID 79558463
N-(2-amino-4,5-dimethoxyphenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103520845
N-(2-amino-4,5-dimethoxyphenyl)propane-2-sulfonamide
CID 60859772
methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
CID 83001699
4,5-dimethoxy-2-N-(2-pyrrolidin-1-ylpropyl)benzene-1,2-diamine
CID 83007891
4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine
CID 104758804
1-N-(2,2-dimethylbutyl)-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103460154
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine?
The IUPAC name of 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine (CID 83008502) is 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine is COc1cc(N)c(NCC(C)(C)S(C)(=O)=O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine?
The InChIKey is SAQGLOQCDWMHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-13(2,20(5,16)17)8-15-10-7-12(19-4)11(18-3)6-9(10)14/h6-7,15H,8,14H2,1-5H3.
What are the key properties of 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine?
4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine has a molecular weight of 302.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 83008502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).