2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine

C14H23NO3S2 — CID 63806393

IUPAC2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(SCCS(C)(=O)=O)cc1C
InChIInChI=1S/C14H23NO3S2/c1-12-10-14(19-8-9-20(3,16)17)5-4-13(12)11-15-6-7-18-2/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyBEADFVABEZEBRP-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.87
Rot. Bonds9

About 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine

2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 63806393) has the molecular formula C14H23NO3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
PubChem CID63806393
Molecular FormulaC14H23NO3S2
Molecular Weight317.48 g/mol
Exact Mass317.11
IUPAC Name2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
SMILESCOCCNCc1ccc(SCCS(C)(=O)=O)cc1C
InChIInChI=1S/C14H23NO3S2/c1-12-10-14(19-8-9-20(3,16)17)5-4-13(12)11-15-6-7-18-2/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyBEADFVABEZEBRP-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63808367
2-methyl-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63805699
N-[(4-tert-butylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63804492
4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(2-methylsulfonylethyl)aniline
CID 79843642
N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63806928
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 60719628
2-methoxy-N-[[2-methyl-4-(oxan-4-ylsulfanyl)phenyl]methyl]ethanamine
CID 63813776
N-[[5-fluoro-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107696997
2-methoxy-N-[[2-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 63806169
2-methoxy-N-[[2-methyl-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]ethanamine
CID 63812718
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053
methyl 2-[4-(ethylaminomethyl)-3-methylphenyl]sulfanylacetate
CID 63809966

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine (CID 63806393) is 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine is COCCNCc1ccc(SCCS(C)(=O)=O)cc1C.
What is the InChIKey of 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is BEADFVABEZEBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S2/c1-12-10-14(19-8-9-20(3,16)17)5-4-13(12)11-15-6-7-18-2/h4-5,10,15H,6-9,11H2,1-3H3.
What are the key properties of 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine?
2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 317.48 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[2-methyl-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 63806393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).