4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline

C15H16BrNOS — CID 63648942

IUPAC4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline
SMILESCSc1ccccc1OCCNc1ccc(Br)cc1
InChIInChI=1S/C15H16BrNOS/c1-19-15-5-3-2-4-14(15)18-11-10-17-13-8-6-12(16)7-9-13/h2-9,17H,10-11H2,1H3
InChIKeyTWKGYWOMPMBELO-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.66
Rot. Bonds6

About 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline

4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline (PubChem CID 63648942) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline
PubChem CID63648942
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline
SMILESCSc1ccccc1OCCNc1ccc(Br)cc1
InChIInChI=1S/C15H16BrNOS/c1-19-15-5-3-2-4-14(15)18-11-10-17-13-8-6-12(16)7-9-13/h2-9,17H,10-11H2,1H3
InChIKeyTWKGYWOMPMBELO-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 103604397
4-bromo-N-[2-(5-bromo-2-methylphenoxy)ethyl]aniline
CID 107286344
2-methyl-N-[2-(2-methylsulfanylphenoxy)ethyl]butan-2-amine
CID 63649567
4-bromo-N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]aniline
CID 115402812
4-bromo-N-[2-(2,6-dimethylphenoxy)ethyl]aniline
CID 63506215
N-[2-(4-bromo-2-methylphenoxy)ethyl]aniline
CID 63214405
N-[2-(2-bromophenoxy)ethyl]-4-chloroaniline
CID 63505941
N',N'-dimethyl-N-[2-(2-methylsulfanylphenoxy)ethyl]propane-1,3-diamine
CID 55244631
4-bromo-N-[2-(2,3,5-trimethylphenoxy)ethyl]aniline
CID 63516850
N-[2-(2-methylsulfanylphenoxy)ethyl]cyclohexanamine
CID 63649255
4-bromo-N-(2-quinolin-5-yloxyethyl)aniline
CID 103045838
3-(2-methylsulfanylphenoxy)propan-1-ol
CID 63648478

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline (CID 63648942) is 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline is CSc1ccccc1OCCNc1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline?
The InChIKey is TWKGYWOMPMBELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-19-15-5-3-2-4-14(15)18-11-10-17-13-8-6-12(16)7-9-13/h2-9,17H,10-11H2,1H3.
What are the key properties of 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline?
4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline has a molecular weight of 338.27 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2-methylsulfanylphenoxy)ethyl]aniline is sourced from PubChem (CID 63648942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).