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

C17H21NO2S — CID 75385082

IUPAC2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline
SMILESCOCc1ccccc1NCc1ccc(SC)c(OC)c1
InChIInChI=1S/C17H21NO2S/c1-19-12-14-6-4-5-7-15(14)18-11-13-8-9-17(21-3)16(10-13)20-2/h4-10,18H,11-12H2,1-3H3
InChIKeyIGIBSNZOZSOMMI-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.18
Rot. Bonds7

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

2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline (PubChem CID 75385082) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline
PubChem CID75385082
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline
SMILESCOCc1ccccc1NCc1ccc(SC)c(OC)c1
InChIInChI=1S/C17H21NO2S/c1-19-12-14-6-4-5-7-15(14)18-11-13-8-9-17(21-3)16(10-13)20-2/h4-10,18H,11-12H2,1-3H3
InChIKeyIGIBSNZOZSOMMI-UHFFFAOYSA-N
XLogP4.18
TPSA30.49 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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluoro-3-methylphenyl)methyl]-2-(methoxymethyl)aniline
CID 62121796
N-benzyl-2-(methoxymethyl)aniline
CID 43677932
2-(methoxymethyl)-N-[(2,4,5-trimethoxyphenyl)methyl]aniline
CID 78885346
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-(ethoxymethyl)aniline
CID 78883027
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(methoxymethyl)aniline
CID 43677844
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(methoxymethyl)aniline
CID 61038504
N-[(3-ethoxyphenyl)methyl]-2-(methoxymethyl)aniline
CID 60874269
4-[[2-(methoxymethyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202753
N-[(4-bromo-3-nitrophenyl)methyl]-2-(methoxymethyl)aniline
CID 43779792
N-[(3-bromo-4-methoxyphenyl)methyl]-2-[(dimethylamino)methyl]aniline
CID 43792047
4-(iodomethyl)-2-methoxy-1-methylsulfanylbenzene
CID 91881553

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline (CID 75385082) is 2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline is COCc1ccccc1NCc1ccc(SC)c(OC)c1.
What is the InChIKey of 2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is IGIBSNZOZSOMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-19-12-14-6-4-5-7-15(14)18-11-13-8-9-17(21-3)16(10-13)20-2/h4-10,18H,11-12H2,1-3H3.
What are the key properties of 2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline?
2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 303.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 75385082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).