2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

C17H21NO3S — CID 784434

IUPAC2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccccc2SC)cc(OC)c1OC
InChIInChI=1S/C17H21NO3S/c1-19-14-9-12(10-15(20-2)17(14)21-3)11-18-13-7-5-6-8-16(13)22-4/h5-10,18H,11H2,1-4H3
InChIKeyUPUYLMIOQYRHBQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP4.05
Rot. Bonds7

About 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (PubChem CID 784434) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
PubChem CID784434
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2ccccc2SC)cc(OC)c1OC
InChIInChI=1S/C17H21NO3S/c1-19-14-9-12(10-15(20-2)17(14)21-3)11-18-13-7-5-6-8-16(13)22-4/h5-10,18H,11H2,1-4H3
InChIKeyUPUYLMIOQYRHBQ-UHFFFAOYSA-N
XLogP4.05
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (CID 784434) is 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is COc1cc(CNc2ccccc2SC)cc(OC)c1OC.
What is the InChIKey of 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The InChIKey is UPUYLMIOQYRHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-19-14-9-12(10-15(20-2)17(14)21-3)11-18-13-7-5-6-8-16(13)22-4/h5-10,18H,11H2,1-4H3.
What are the key properties of 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline has a molecular weight of 319.43 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 784434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).