3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline

C16H19NO2S — CID 79213147

IUPAC3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline
SMILESCOc1ccc(NCCSc2ccccc2)cc1OC
InChIInChI=1S/C16H19NO2S/c1-18-15-9-8-13(12-16(15)19-2)17-10-11-20-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3
InChIKeyKJUJPKFFLHOTLJ-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.91
Rot. Bonds7

About 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline

3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline (PubChem CID 79213147) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

Compound Name3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline
PubChem CID79213147
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline
SMILESCOc1ccc(NCCSc2ccccc2)cc1OC
InChIInChI=1S/C16H19NO2S/c1-18-15-9-8-13(12-16(15)19-2)17-10-11-20-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3
InChIKeyKJUJPKFFLHOTLJ-UHFFFAOYSA-N
XLogP3.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
2-methoxy-5-methyl-N-(2-phenylsulfanylethyl)aniline
CID 79213571
1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336
6-methoxy-N-(2-phenylsulfanylethyl)pyridin-3-amine
CID 79213880
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
N-(2-phenylsulfanylethyl)-4-propan-2-yloxyaniline
CID 79213159
1-(3-fluoro-4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976045
4,6-dimethoxy-N-(2-phenylsulfanylethyl)pyrimidin-2-amine
CID 115354984
methyl 4-(2-phenylsulfanylethylamino)pyridine-2-carboxylate
CID 66286043
3-fluoro-4-methoxy-N-(2-phenylsulfanylethyl)benzamide
CID 9483134
4-N,4-N-diethyl-1-N-(2-phenylsulfanylethyl)benzene-1,4-diamine
CID 79227267
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline?
The IUPAC name of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline (CID 79213147) is 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline.
What is the SMILES notation for 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline?
The canonical SMILES for 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline is COc1ccc(NCCSc2ccccc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline?
The InChIKey is KJUJPKFFLHOTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-18-15-9-8-13(12-16(15)19-2)17-10-11-20-14-6-4-3-5-7-14/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline?
3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 289.40 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 79213147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).