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

C12H20N2O2S — CID 79558680

IUPAC2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine
SMILESCc1cc(NCC(C)(C)S(C)(=O)=O)ccc1N
InChIInChI=1S/C12H20N2O2S/c1-9-7-10(5-6-11(9)13)14-8-12(2,3)17(4,15)16/h5-7,14H,8,13H2,1-4H3
InChIKeyPTVMTAPIKDCGPN-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.81
Rot. Bonds4

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

2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine (PubChem CID 79558680) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine
PubChem CID79558680
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine
SMILESCc1cc(NCC(C)(C)S(C)(=O)=O)ccc1N
InChIInChI=1S/C12H20N2O2S/c1-9-7-10(5-6-11(9)13)14-8-12(2,3)17(4,15)16/h5-7,14H,8,13H2,1-4H3
InChIKeyPTVMTAPIKDCGPN-UHFFFAOYSA-N
XLogP1.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-methylanilino)-3,3-dimethylbutan-1-ol
CID 106140683
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
2-(4-amino-3-methylanilino)-N-methylacetamide
CID 43436351
methyl 2-(4-amino-3-methylanilino)acetate
CID 43436219
2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 115485540
4-iodo-1-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,2-diamine
CID 79558463
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
5-(4-amino-3-methylanilino)-4,4-dimethylpentan-1-ol
CID 106141231
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
4-amino-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79551946
6-chloro-N-(2-methyl-2-methylsulfonylpropyl)pyridazin-4-amine
CID 114478179
5-bromo-4-N-(2-methyl-2-methylsulfonylpropyl)pyrimidine-4,6-diamine
CID 114072524

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine?
The IUPAC name of 2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine (CID 79558680) is 2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine.
What is the SMILES notation for 2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine?
The canonical SMILES for 2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine is Cc1cc(NCC(C)(C)S(C)(=O)=O)ccc1N.
What is the InChIKey of 2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine?
The InChIKey is PTVMTAPIKDCGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-9-7-10(5-6-11(9)13)14-8-12(2,3)17(4,15)16/h5-7,14H,8,13H2,1-4H3.
What are the key properties of 2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine?
2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine has a molecular weight of 256.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-N-(2-methyl-2-methylsulfonylpropyl)benzene-1,4-diamine is sourced from PubChem (CID 79558680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).