3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline

C16H19NO2S — CID 783764

IUPAC3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C16H19NO2S/c1-18-15-9-6-13(10-16(15)19-2)17-11-12-4-7-14(20-3)8-5-12/h4-10,17H,11H2,1-3H3
InChIKeyNTDLCMTVZCHNKS-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.04
Rot. Bonds6

About 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline

3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline (PubChem CID 783764) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
PubChem CID783764
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILESCOc1ccc(NCc2ccc(SC)cc2)cc1OC
InChIInChI=1S/C16H19NO2S/c1-18-15-9-6-13(10-16(15)19-2)17-11-12-4-7-14(20-3)8-5-12/h4-10,17H,11H2,1-3H3
InChIKeyNTDLCMTVZCHNKS-UHFFFAOYSA-N
XLogP4.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
The IUPAC name of 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline (CID 783764) is 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline.
What is the SMILES notation for 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
The canonical SMILES for 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline is COc1ccc(NCc2ccc(SC)cc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
The InChIKey is NTDLCMTVZCHNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-18-15-9-6-13(10-16(15)19-2)17-11-12-4-7-14(20-3)8-5-12/h4-10,17H,11H2,1-3H3.
What are the key properties of 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline?
3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline has a molecular weight of 289.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline is sourced from PubChem (CID 783764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).