N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline

C14H22N2O3S — CID 103704686

IUPACN-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
SMILESCCC(CC)(CNc1cc(OC)ccc1[N+](=O)[O-])SC
InChIInChI=1S/C14H22N2O3S/c1-5-14(6-2,20-4)10-15-12-9-11(19-3)7-8-13(12)16(17)18/h7-9,15H,5-6,10H2,1-4H3
InChIKeyIPSLXSMKZLAYAP-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.94
Rot. Bonds8

About N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline

N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline (PubChem CID 103704686) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
PubChem CID103704686
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC NameN-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline
SMILESCCC(CC)(CNc1cc(OC)ccc1[N+](=O)[O-])SC
InChIInChI=1S/C14H22N2O3S/c1-5-14(6-2,20-4)10-15-12-9-11(19-3)7-8-13(12)16(17)18/h7-9,15H,5-6,10H2,1-4H3
InChIKeyIPSLXSMKZLAYAP-UHFFFAOYSA-N
XLogP3.94
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
N-[(1-ethylcyclopropyl)methyl]-5-methoxy-2-nitroaniline
CID 103736861
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
2-(hydroxymethyl)-2-(5-methoxy-2-nitroanilino)propane-1,3-diol
CID 107849465
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine
CID 113414919
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline?
The IUPAC name of N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline (CID 103704686) is N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline.
What is the SMILES notation for N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline?
The canonical SMILES for N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline is CCC(CC)(CNc1cc(OC)ccc1[N+](=O)[O-])SC.
What is the InChIKey of N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline?
The InChIKey is IPSLXSMKZLAYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-5-14(6-2,20-4)10-15-12-9-11(19-3)7-8-13(12)16(17)18/h7-9,15H,5-6,10H2,1-4H3.
What are the key properties of N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline?
N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline has a molecular weight of 298.41 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-2-methylsulfanylbutyl)-5-methoxy-2-nitroaniline is sourced from PubChem (CID 103704686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).