3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline

C12H20N2O3S — CID 88930458

IUPAC3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline
SMILESCOc1cc(N)ccc1OCCOCCNSC
InChIInChI=1S/C12H20N2O3S/c1-15-12-9-10(13)3-4-11(12)17-8-7-16-6-5-14-18-2/h3-4,9,14H,5-8,13H2,1-2H3
InChIKeyPUDMWWYHVRUERF-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.54
Rot. Bonds9

About 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline

3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline (PubChem CID 88930458) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline.

Molecular Properties

Compound Name3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline
PubChem CID88930458
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline
SMILESCOc1cc(N)ccc1OCCOCCNSC
InChIInChI=1S/C12H20N2O3S/c1-15-12-9-10(13)3-4-11(12)17-8-7-16-6-5-14-18-2/h3-4,9,14H,5-8,13H2,1-2H3
InChIKeyPUDMWWYHVRUERF-UHFFFAOYSA-N
XLogP1.54
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-ethoxypropoxy)-3-methoxyaniline
CID 65176717
3-(4-amino-2-methoxyphenoxy)propan-1-ol
CID 21422985
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline
CID 82097195
3-methoxy-4-(3-phenylsulfanylpropoxy)aniline
CID 3026891
3-methoxy-4-phenylmethoxyaniline
CID 27226
methyl 3-(5-amino-2-methoxyphenoxy)propanoate
CID 63948668
4-amino-2-[2-(2-methoxyethoxy)ethoxy]benzoic acid
CID 104564131
5-amino-2-[2-(2-methoxyethoxy)ethoxy]benzenesulfonamide
CID 104560023
3-methoxy-4-[(2-methoxyphenyl)methoxy]aniline
CID 22112878
4-amino-N-ethyl-2-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 104559956
1-[4-[2-(2-chloroethoxy)ethoxy]-3-methoxyphenyl]propan-2-amine
CID 170864453
4-(5-cyclohexylpentoxy)-3-methoxyaniline
CID 27225

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline?
The IUPAC name of 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline (CID 88930458) is 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline.
What is the SMILES notation for 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline?
The canonical SMILES for 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline is COc1cc(N)ccc1OCCOCCNSC.
What is the InChIKey of 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline?
The InChIKey is PUDMWWYHVRUERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-15-12-9-10(13)3-4-11(12)17-8-7-16-6-5-14-18-2/h3-4,9,14H,5-8,13H2,1-2H3.
What are the key properties of 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline?
3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline has a molecular weight of 272.37 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-[2-(methylsulfanylamino)ethoxy]ethoxy]aniline is sourced from PubChem (CID 88930458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).