5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline

C21H21NO2S — CID 20504120

IUPAC5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline
SMILESCOc1ccc(Oc2ccccc2)c(NCc2ccc(SC)cc2)c1
InChIInChI=1S/C21H21NO2S/c1-23-18-10-13-21(24-17-6-4-3-5-7-17)20(14-18)22-15-16-8-11-19(25-2)12-9-16/h3-14,22H,15H2,1-2H3
InChIKeyLGXXVOWKVKDFTH-UHFFFAOYSA-N
MW351.47 g/mol
LogP5.82
Rot. Bonds7

About 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline

5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline (PubChem CID 20504120) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline.

Molecular Properties

Compound Name5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline
PubChem CID20504120
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline
SMILESCOc1ccc(Oc2ccccc2)c(NCc2ccc(SC)cc2)c1
InChIInChI=1S/C21H21NO2S/c1-23-18-10-13-21(24-17-6-4-3-5-7-17)20(14-18)22-15-16-8-11-19(25-2)12-9-16/h3-14,22H,15H2,1-2H3
InChIKeyLGXXVOWKVKDFTH-UHFFFAOYSA-N
XLogP5.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[(4-butoxyphenyl)methyl]-2,5-dimethoxyaniline
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2-fluoro-5-methoxy-N-[(4-phenylmethoxyphenyl)methyl]aniline
CID 113253994
N-(5-methoxy-2-phenoxyphenyl)methanesulfonamide
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2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxyaniline
CID 82539246
1-(5-methoxy-2-propan-2-yloxyphenyl)-3-[(4-methylsulfanylphenyl)methyl]urea
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4-methoxy-3-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 61059029
4-[(2,5-dimethoxyanilino)methyl]-2-fluorophenol
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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline?
The IUPAC name of 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline (CID 20504120) is 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline.
What is the SMILES notation for 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline?
The canonical SMILES for 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline is COc1ccc(Oc2ccccc2)c(NCc2ccc(SC)cc2)c1.
What is the InChIKey of 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline?
The InChIKey is LGXXVOWKVKDFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-23-18-10-13-21(24-17-6-4-3-5-7-17)20(14-18)22-15-16-8-11-19(25-2)12-9-16/h3-14,22H,15H2,1-2H3.
What are the key properties of 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline?
5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline has a molecular weight of 351.47 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[(4-methylsulfanylphenyl)methyl]-2-phenoxyaniline is sourced from PubChem (CID 20504120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).