4-methoxy-2-(3-phenylpropylsulfinyl)aniline

C16H19NO2S — CID 81206569

IUPAC4-methoxy-2-(3-phenylpropylsulfinyl)aniline
SMILESCOc1ccc(N)c(S(=O)CCCc2ccccc2)c1
InChIInChI=1S/C16H19NO2S/c1-19-14-9-10-15(17)16(12-14)20(18)11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3
InChIKeyLAHMZUGEOMYVAR-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.02
Rot. Bonds6

About 4-methoxy-2-(3-phenylpropylsulfinyl)aniline

4-methoxy-2-(3-phenylpropylsulfinyl)aniline (PubChem CID 81206569) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-methoxy-2-(3-phenylpropylsulfinyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(3-phenylpropylsulfinyl)aniline
PubChem CID81206569
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-methoxy-2-(3-phenylpropylsulfinyl)aniline
SMILESCOc1ccc(N)c(S(=O)CCCc2ccccc2)c1
InChIInChI=1S/C16H19NO2S/c1-19-14-9-10-15(17)16(12-14)20(18)11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3
InChIKeyLAHMZUGEOMYVAR-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.02
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

2-(3-fluoropropylsulfinyl)-4-methoxyaniline
CID 81207384
4-bromo-2-(3-phenylpropylsulfinyl)aniline
CID 81206670
4-methoxy-2-(phenylmethoxymethylsulfinyl)aniline
CID 102941211
4-methoxy-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81207791
4-methoxy-2-(3-phenylpropylsulfanyl)aniline
CID 79519157
4-methoxy-2-(2-propan-2-ylsulfonylethylsulfinyl)aniline
CID 106735808
2-(2-amino-5-methoxyphenyl)sulfinylacetonitrile
CID 81207794
2-[2-(3-bromophenoxy)ethylsulfinyl]-4-methoxyaniline
CID 81201014
2-(2-phenylethylsulfinyl)aniline
CID 61367281
4-ethoxy-2-(2-methoxyethylsulfinyl)aniline
CID 81176021
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81201044
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-phenylpropylsulfinyl)aniline?
The IUPAC name of 4-methoxy-2-(3-phenylpropylsulfinyl)aniline (CID 81206569) is 4-methoxy-2-(3-phenylpropylsulfinyl)aniline.
What is the SMILES notation for 4-methoxy-2-(3-phenylpropylsulfinyl)aniline?
The canonical SMILES for 4-methoxy-2-(3-phenylpropylsulfinyl)aniline is COc1ccc(N)c(S(=O)CCCc2ccccc2)c1.
What is the InChIKey of 4-methoxy-2-(3-phenylpropylsulfinyl)aniline?
The InChIKey is LAHMZUGEOMYVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-19-14-9-10-15(17)16(12-14)20(18)11-5-8-13-6-3-2-4-7-13/h2-4,6-7,9-10,12H,5,8,11,17H2,1H3.
What are the key properties of 4-methoxy-2-(3-phenylpropylsulfinyl)aniline?
4-methoxy-2-(3-phenylpropylsulfinyl)aniline has a molecular weight of 289.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-phenylpropylsulfinyl)aniline is sourced from PubChem (CID 81206569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).