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

C15H17NO2S — CID 61302400

IUPAC4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
SMILESCOc1ccc(N)cc1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO2S/c1-11-3-6-14(7-4-11)19(17)10-12-9-13(16)5-8-15(12)18-2/h3-9H,10,16H2,1-2H3
InChIKeyQWTOZGXJGQPWMM-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.89
Rot. Bonds4

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

4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline (PubChem CID 61302400) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
PubChem CID61302400
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
SMILESCOc1ccc(N)cc1CS(=O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO2S/c1-11-3-6-14(7-4-11)19(17)10-12-9-13(16)5-8-15(12)18-2/h3-9H,10,16H2,1-2H3
InChIKeyQWTOZGXJGQPWMM-UHFFFAOYSA-N
XLogP2.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.89
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-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302597
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
CID 115477239
2-[(2-methoxy-5-methylphenyl)methylsulfinyl]-5-methylaniline
CID 81181331
4-ethoxy-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 61288075
3-(cyclopentylsulfinylmethyl)-4-methoxyaniline
CID 55179443
4-ethoxy-3-[(2-methoxyphenyl)sulfinylmethyl]aniline
CID 61292263
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
CID 114790907
2-bromo-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 114048900
[3-[(2,4-dimethylphenyl)sulfinylmethyl]-4-methoxyphenyl]methanamine
CID 64659288
1-[(5-amino-2-methoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 61014070
3-[(3,5-dimethylphenoxy)methyl]-4-methoxyaniline
CID 43247193

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline (CID 61302400) is 4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline is COc1ccc(N)cc1CS(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline?
The InChIKey is QWTOZGXJGQPWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11-3-6-14(7-4-11)19(17)10-12-9-13(16)5-8-15(12)18-2/h3-9H,10,16H2,1-2H3.
What are the key properties of 4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline?
4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline has a molecular weight of 275.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 61302400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).