3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline

C17H21NO2S — CID 60936529

IUPAC3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCOCCOc1cccc(NCc2ccc(SC)cc2)c1
InChIInChI=1S/C17H21NO2S/c1-19-10-11-20-16-5-3-4-15(12-16)18-13-14-6-8-17(21-2)9-7-14/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyHEJQVAWWIYZAIG-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.05
Rot. Bonds8

About 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline

3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 60936529) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID60936529
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCOCCOc1cccc(NCc2ccc(SC)cc2)c1
InChIInChI=1S/C17H21NO2S/c1-19-10-11-20-16-5-3-4-15(12-16)18-13-14-6-8-17(21-2)9-7-14/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyHEJQVAWWIYZAIG-UHFFFAOYSA-N
XLogP4.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]-3-propoxyaniline
CID 43435807
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782
N-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 63646703
N-[(3,4-dimethylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60935517
N-(furan-3-ylmethyl)-3-(2-methoxyethoxy)aniline
CID 63204186
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
CID 29041093
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
3-(2-ethoxyethoxy)-N-[[4-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802106
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008
N-[(4-fluorophenyl)methyl]-3-(3-methylbutoxy)aniline
CID 54800545
3-(2-methoxyethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54803133

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 60936529) is 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline is COCCOc1cccc(NCc2ccc(SC)cc2)c1.
What is the InChIKey of 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is HEJQVAWWIYZAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-19-10-11-20-16-5-3-4-15(12-16)18-13-14-6-8-17(21-2)9-7-14/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline?
3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 303.43 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 60936529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).