3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline

C11H16N2O3S — CID 80724268

IUPAC3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
SMILESCOc1cc(NCCCSC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3S/c1-16-11-7-9(12-4-3-5-17-2)6-10(8-11)13(14)15/h6-8,12H,3-5H2,1-2H3
InChIKeyPNMKKWRZVOTKRF-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.77
Rot. Bonds7

About 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline

3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline (PubChem CID 80724268) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
PubChem CID80724268
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline
SMILESCOc1cc(NCCCSC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3S/c1-16-11-7-9(12-4-3-5-17-2)6-10(8-11)13(14)15/h6-8,12H,3-5H2,1-2H3
InChIKeyPNMKKWRZVOTKRF-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': '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

3-hydrazinyl-N-(3-methylsulfanylpropyl)-5-nitroaniline
CID 80913011
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
2-(3-methoxy-5-nitroanilino)ethanesulfonamide
CID 80724085
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 113385251
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline?
The IUPAC name of 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline (CID 80724268) is 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline.
What is the SMILES notation for 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline?
The canonical SMILES for 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline is COc1cc(NCCCSC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline?
The InChIKey is PNMKKWRZVOTKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-16-11-7-9(12-4-3-5-17-2)6-10(8-11)13(14)15/h6-8,12H,3-5H2,1-2H3.
What are the key properties of 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline?
3-methoxy-N-(3-methylsulfanylpropyl)-5-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 3-methoxy-N-(3-methylsulfanylpropyl)-5-nitroaniline is sourced from PubChem (CID 80724268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).