3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline

C17H21NO2S — CID 79129304

IUPAC3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline
SMILESCCOc1ccccc1OCCSc1cc(N)ccc1C
InChIInChI=1S/C17H21NO2S/c1-3-19-15-6-4-5-7-16(15)20-10-11-21-17-12-14(18)9-8-13(17)2/h4-9,12H,3,10-11,18H2,1-2H3
InChIKeyMFTGRGJNVLTSRA-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.15
Rot. Bonds7

About 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline

3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline (PubChem CID 79129304) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline
PubChem CID79129304
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline
SMILESCCOc1ccccc1OCCSc1cc(N)ccc1C
InChIInChI=1S/C17H21NO2S/c1-3-19-15-6-4-5-7-16(15)20-10-11-21-17-12-14(18)9-8-13(17)2/h4-9,12H,3,10-11,18H2,1-2H3
InChIKeyMFTGRGJNVLTSRA-UHFFFAOYSA-N
XLogP4.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-fluorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79141443
3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-methylaniline
CID 79140785
2-[2-(2-ethoxyphenoxy)ethylsulfanyl]-6-methylpyrimidin-4-amine
CID 79035514
2-[2-(5-amino-2-methylphenyl)sulfanylethoxy]ethanol
CID 79140895
3-(3-methoxypropylsulfanyl)-4-methylaniline
CID 63857550
3-(ethoxymethylsulfanyl)-4-methylaniline
CID 79140863
3-(4-methoxybutylsulfanyl)-4-methylaniline
CID 104647868
3-(5-amino-2-methylphenyl)sulfanylpropan-1-ol
CID 66112702
4-bromo-2-[2-(2-methylphenoxy)ethylsulfanyl]aniline
CID 79533720
4-[2-(3-chlorophenoxy)ethylsulfanyl]-3-methylaniline
CID 43303136
2-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-1-methyl-4-propan-2-ylbenzene
CID 2283913
3,5-dimethyl-4-(2-phenylsulfanylethoxy)aniline
CID 79213276

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline?
The IUPAC name of 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline (CID 79129304) is 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline.
What is the SMILES notation for 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline?
The canonical SMILES for 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline is CCOc1ccccc1OCCSc1cc(N)ccc1C.
What is the InChIKey of 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline?
The InChIKey is MFTGRGJNVLTSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-3-19-15-6-4-5-7-16(15)20-10-11-21-17-12-14(18)9-8-13(17)2/h4-9,12H,3,10-11,18H2,1-2H3.
What are the key properties of 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline?
3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline has a molecular weight of 303.43 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyphenoxy)ethylsulfanyl]-4-methylaniline is sourced from PubChem (CID 79129304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).