4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline

C12H18N2O3S — CID 115637717

IUPAC4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline
SMILESCOc1ccc(NC(C)CCSC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-9(6-7-18-3)13-11-5-4-10(17-2)8-12(11)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyIAINONAILJFZHL-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.16
Rot. Bonds7

About 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline

4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline (PubChem CID 115637717) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline
PubChem CID115637717
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline
SMILESCOc1ccc(NC(C)CCSC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3S/c1-9(6-7-18-3)13-11-5-4-10(17-2)8-12(11)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyIAINONAILJFZHL-UHFFFAOYSA-N
XLogP3.16
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(4-methoxy-2-nitrophenyl)-4-methylsulfanylbutanamide
CID 61178396
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 43084346
methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
3-methyl-N-(4-methylsulfanylbutan-2-yl)-4-nitroaniline
CID 113238893
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
N-(4-methylsulfanylbutan-2-yl)-5-nitroquinolin-8-amine
CID 115637728
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline?
The IUPAC name of 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline (CID 115637717) is 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline is COc1ccc(NC(C)CCSC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline?
The InChIKey is IAINONAILJFZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(6-7-18-3)13-11-5-4-10(17-2)8-12(11)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline?
4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline has a molecular weight of 270.35 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline is sourced from PubChem (CID 115637717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).