4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline

C11H16N2O3S — CID 113385251

IUPAC4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline
SMILESCOc1ccc(NCCCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3S/c1-16-11-5-4-9(8-10(11)13(14)15)12-6-3-7-17-2/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyZVSXVIKGYYTORI-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.77
Rot. Bonds7

About 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline

4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline (PubChem CID 113385251) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline
PubChem CID113385251
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline
SMILESCOc1ccc(NCCCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3S/c1-16-11-5-4-9(8-10(11)13(14)15)12-6-3-7-17-2/h4-5,8,12H,3,6-7H2,1-2H3
InChIKeyZVSXVIKGYYTORI-UHFFFAOYSA-N
XLogP2.77
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.77
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': 'Aliphatic_long_chain', '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

4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 43719223
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82096092
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
4-methoxy-N-methyl-3-nitroaniline
CID 4183507
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80724268
N-ethyl-N'-(3-methoxy-4-nitrophenyl)propane-1,3-diamine
CID 63671189
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline?
The IUPAC name of 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline (CID 113385251) is 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline.
What is the SMILES notation for 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline?
The canonical SMILES for 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline is COc1ccc(NCCCSC)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline?
The InChIKey is ZVSXVIKGYYTORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-16-11-5-4-9(8-10(11)13(14)15)12-6-3-7-17-2/h4-5,8,12H,3,6-7H2,1-2H3.
What are the key properties of 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline?
4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline has a molecular weight of 256.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline is sourced from PubChem (CID 113385251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).