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

C15H16BrNOS — CID 81206670

IUPAC4-bromo-2-(3-phenylpropylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CCCc1ccccc1
InChIInChI=1S/C15H16BrNOS/c16-13-8-9-14(17)15(11-13)19(18)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,17H2
InChIKeySAUQAFIMWOITCC-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.77
Rot. Bonds5

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

4-bromo-2-(3-phenylpropylsulfinyl)aniline (PubChem CID 81206670) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 4-bromo-2-(3-phenylpropylsulfinyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3-phenylpropylsulfinyl)aniline
PubChem CID81206670
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name4-bromo-2-(3-phenylpropylsulfinyl)aniline
SMILESNc1ccc(Br)cc1S(=O)CCCc1ccccc1
InChIInChI=1S/C15H16BrNOS/c16-13-8-9-14(17)15(11-13)19(18)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,17H2
InChIKeySAUQAFIMWOITCC-UHFFFAOYSA-N
XLogP3.77
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(3-phenylpropylsulfinyl)aniline
CID 81206569
4-bromo-2-[3-(dimethylamino)propylsulfinyl]aniline
CID 114526931
4-bromo-2-(4,4,4-trifluorobutylsulfinyl)aniline
CID 115519846
4-bromo-2-(2-methoxyethylsulfinyl)aniline
CID 81207153
4-bromo-2-(2-pyridin-2-ylethylsulfinyl)aniline
CID 81207407
4-bromo-2-(3-phenylpropyl)aniline
CID 58164408
2-(2-phenylethylsulfinyl)aniline
CID 61367281
4-bromo-2-[(2-bromophenyl)methylsulfinyl]aniline
CID 81206744
4-(3-phenylpropylsulfinyl)aniline
CID 61369035
4-bromo-2-[(2-methylphenyl)methylsulfinyl]aniline
CID 81206592
4-bromo-2-(2-methylpropylsulfinyl)aniline
CID 81206911
2-fluoro-4-(4-phenylbutylsulfinyl)aniline
CID 114335094

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-phenylpropylsulfinyl)aniline?
The IUPAC name of 4-bromo-2-(3-phenylpropylsulfinyl)aniline (CID 81206670) is 4-bromo-2-(3-phenylpropylsulfinyl)aniline.
What is the SMILES notation for 4-bromo-2-(3-phenylpropylsulfinyl)aniline?
The canonical SMILES for 4-bromo-2-(3-phenylpropylsulfinyl)aniline is Nc1ccc(Br)cc1S(=O)CCCc1ccccc1.
What is the InChIKey of 4-bromo-2-(3-phenylpropylsulfinyl)aniline?
The InChIKey is SAUQAFIMWOITCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c16-13-8-9-14(17)15(11-13)19(18)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,17H2.
What are the key properties of 4-bromo-2-(3-phenylpropylsulfinyl)aniline?
4-bromo-2-(3-phenylpropylsulfinyl)aniline has a molecular weight of 338.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-phenylpropylsulfinyl)aniline is sourced from PubChem (CID 81206670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).