3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline

C15H17NO2S — CID 81150277

IUPAC3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline
SMILESCOc1cc(N)cc(COc2ccc(SC)cc2)c1
InChIInChI=1S/C15H17NO2S/c1-17-14-8-11(7-12(16)9-14)10-18-13-3-5-15(19-2)6-4-13/h3-9H,10,16H2,1-2H3
InChIKeyRSRGDXDCCOZXMV-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.58
Rot. Bonds5

About 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline

3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline (PubChem CID 81150277) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline
PubChem CID81150277
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline
SMILESCOc1cc(N)cc(COc2ccc(SC)cc2)c1
InChIInChI=1S/C15H17NO2S/c1-17-14-8-11(7-12(16)9-14)10-18-13-3-5-15(19-2)6-4-13/h3-9H,10,16H2,1-2H3
InChIKeyRSRGDXDCCOZXMV-UHFFFAOYSA-N
XLogP3.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylsulfanylphenyl)methoxy]aniline
CID 54908756
4-[(4-methylsulfanylphenyl)methoxy]benzene-1,2-diamine
CID 69309683
3-methoxy-5-phenylmethoxyaniline
CID 12658785
3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline
CID 158657006
3-[(2-bromophenoxy)methyl]-5-methoxyaniline
CID 81150621
butane;3-methoxy-5-(methoxymethyl)aniline
CID 67748962
2-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]ethanamine
CID 105350932
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
CID 63648995
3-methoxy-5-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 81150835
2-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]ethanamine;hydrochloride
CID 11666965
3-[(2-chloro-5-methylphenoxy)methyl]-5-methoxyaniline
CID 81150488
4-[(3,5-dimethoxyphenoxy)methyl]aniline
CID 43589819

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline?
The IUPAC name of 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline (CID 81150277) is 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline.
What is the SMILES notation for 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline?
The canonical SMILES for 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline is COc1cc(N)cc(COc2ccc(SC)cc2)c1.
What is the InChIKey of 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline?
The InChIKey is RSRGDXDCCOZXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-17-14-8-11(7-12(16)9-14)10-18-13-3-5-15(19-2)6-4-13/h3-9H,10,16H2,1-2H3.
What are the key properties of 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline?
3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline has a molecular weight of 275.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(4-methylsulfanylphenoxy)methyl]aniline is sourced from PubChem (CID 81150277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).