5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline

C13H20N2O3S — CID 104925560

IUPAC5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCCCCSC)c1
InChIInChI=1S/C13H20N2O3S/c1-18-11-6-7-13(15(16)17)12(10-11)14-8-4-3-5-9-19-2/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyDEHGOQNGVWLOJI-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.55
Rot. Bonds9

About 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline

5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline (PubChem CID 104925560) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline.

Molecular Properties

Compound Name5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
PubChem CID104925560
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])c(NCCCCCSC)c1
InChIInChI=1S/C13H20N2O3S/c1-18-11-6-7-13(15(16)17)12(10-11)14-8-4-3-5-9-19-2/h6-7,10,14H,3-5,8-9H2,1-2H3
InChIKeyDEHGOQNGVWLOJI-UHFFFAOYSA-N
XLogP3.55
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methoxy-N-(5-methylsulfanylpentyl)-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

5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
CID 103704686
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
2-fluoro-5-methoxy-N-(4-methylsulfanylbutyl)aniline
CID 103088164
N-(4-methylsulfanylbutyl)-2,4-dinitroaniline
CID 115637405
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135
4-iodo-N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637372

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline?
The IUPAC name of 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline (CID 104925560) is 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline.
What is the SMILES notation for 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline?
The canonical SMILES for 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline is COc1ccc([N+](=O)[O-])c(NCCCCCSC)c1.
What is the InChIKey of 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline?
The InChIKey is DEHGOQNGVWLOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-18-11-6-7-13(15(16)17)12(10-11)14-8-4-3-5-9-19-2/h6-7,10,14H,3-5,8-9H2,1-2H3.
What are the key properties of 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline?
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline has a molecular weight of 284.38 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline is sourced from PubChem (CID 104925560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).