4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline

C16H19NO2S — CID 61302597

IUPAC4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
SMILESCCOc1ccc(N)cc1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO2S/c1-3-19-16-9-6-14(17)10-13(16)11-20(18)15-7-4-12(2)5-8-15/h4-10H,3,11,17H2,1-2H3
InChIKeyVLHVJNJJCTWLNG-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.28
Rot. Bonds5

About 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline

4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline (PubChem CID 61302597) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
PubChem CID61302597
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
SMILESCCOc1ccc(N)cc1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO2S/c1-3-19-16-9-6-14(17)10-13(16)11-20(18)15-7-4-12(2)5-8-15/h4-10H,3,11,17H2,1-2H3
InChIKeyVLHVJNJJCTWLNG-UHFFFAOYSA-N
XLogP3.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302400
4-ethoxy-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 61288075
3-[(2,6-dichlorophenyl)sulfinylmethyl]-4-ethoxyaniline
CID 115477582
4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline
CID 61292263
3-[(2,5-difluorophenyl)sulfinylmethyl]-4-ethoxyaniline
CID 61288253
4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline
CID 43260271
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
CID 115477239
2-bromo-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 114048900
4-ethoxy-3-(propoxymethyl)aniline
CID 43260240
3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline
CID 61289408
2-[(5-amino-2-ethoxyphenyl)methyl-methylamino]acetamide
CID 43373771

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline (CID 61302597) is 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline is CCOc1ccc(N)cc1CS(=O)c1ccc(C)cc1.
What is the InChIKey of 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline?
The InChIKey is VLHVJNJJCTWLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-19-16-9-6-14(17)10-13(16)11-20(18)15-7-4-12(2)5-8-15/h4-10H,3,11,17H2,1-2H3.
What are the key properties of 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline?
4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline has a molecular weight of 289.40 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 61302597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).