2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline

C11H16N2O3S — CID 115764354

IUPAC2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCC(C)S(C)=O
InChIInChI=1S/C11H16N2O3S/c1-8-5-4-6-10(13(14)15)11(8)12-7-9(2)17(3)16/h4-6,9,12H,7H2,1-3H3
InChIKeyLTPVDLBTUBFOEN-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.08
Rot. Bonds5

About 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline

2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline (PubChem CID 115764354) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline
PubChem CID115764354
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCC(C)S(C)=O
InChIInChI=1S/C11H16N2O3S/c1-8-5-4-6-10(13(14)15)11(8)12-7-9(2)17(3)16/h4-6,9,12H,7H2,1-3H3
InChIKeyLTPVDLBTUBFOEN-UHFFFAOYSA-N
XLogP2.08
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
CID 115715738
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
N-(2-ethylhexyl)-2-methyl-6-nitroaniline
CID 107816446
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
3-iodo-N-(2-methylsulfinylpropyl)-4-nitroaniline
CID 103846785
N-bromo-2-methyl-6-nitroaniline
CID 140553007
1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
N-(2-methylsulfinylpropyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 115764263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline?
The IUPAC name of 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline (CID 115764354) is 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline.
What is the SMILES notation for 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline?
The canonical SMILES for 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NCC(C)S(C)=O.
What is the InChIKey of 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline?
The InChIKey is LTPVDLBTUBFOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8-5-4-6-10(13(14)15)11(8)12-7-9(2)17(3)16/h4-6,9,12H,7H2,1-3H3.
What are the key properties of 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline?
2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline has a molecular weight of 256.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylsulfinylpropyl)-6-nitroaniline is sourced from PubChem (CID 115764354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).