N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline

C11H16N2O2S — CID 63967008

IUPACN-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
SMILESCSCC(C)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2S/c1-9(8-16-2)7-12-10-5-3-4-6-11(10)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyHRVUZSPKONNTHL-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.01
Rot. Bonds6

About N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline

N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline (PubChem CID 63967008) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline.

Molecular Properties

Compound NameN-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
PubChem CID63967008
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC NameN-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
SMILESCSCC(C)CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2S/c1-9(8-16-2)7-12-10-5-3-4-6-11(10)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyHRVUZSPKONNTHL-UHFFFAOYSA-N
XLogP3.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.01
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 N-(2-methyl-3-methylsulfanylpropyl)-2-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-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
N-(2-methylbutyl)-2-nitroaniline
CID 43718114
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797
N-(2-methyl-3-methylsulfanylpropyl)-3-nitropyridin-2-amine
CID 63966801
N-(2-methylsulfanylethyl)-2-nitroaniline
CID 57436053
N-methyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82988737
N,N-dimethyl-3-[(2-methyl-3-methylsulfanylpropyl)amino]-4-nitrobenzamide
CID 82990669
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
2-N-(2-methyl-3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63981413
2-nitro-N-(2-piperidin-1-ylpropyl)aniline
CID 61018070
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline?
The IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline (CID 63967008) is N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline.
What is the SMILES notation for N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline?
The canonical SMILES for N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline is CSCC(C)CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline?
The InChIKey is HRVUZSPKONNTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-9(8-16-2)7-12-10-5-3-4-6-11(10)13(14)15/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline?
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline has a molecular weight of 240.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline is sourced from PubChem (CID 63967008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).