1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine

C16H18BrNOS — CID 23378652

IUPAC1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
SMILESCSc1ccc(Oc2ccc(Br)cc2CN(C)C)cc1
InChIInChI=1S/C16H18BrNOS/c1-18(2)11-12-10-13(17)4-9-16(12)19-14-5-7-15(20-3)8-6-14/h4-10H,11H2,1-3H3
InChIKeyWPGUQXCZGQYNLZ-UHFFFAOYSA-N
MW352.30 g/mol
LogP5.02
Rot. Bonds5

About 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine

1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine (PubChem CID 23378652) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
PubChem CID23378652
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
SMILESCSc1ccc(Oc2ccc(Br)cc2CN(C)C)cc1
InChIInChI=1S/C16H18BrNOS/c1-18(2)11-12-10-13(17)4-9-16(12)19-14-5-7-15(20-3)8-6-14/h4-10H,11H2,1-3H3
InChIKeyWPGUQXCZGQYNLZ-UHFFFAOYSA-N
XLogP5.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.30
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine (CID 23378652) is 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine is CSc1ccc(Oc2ccc(Br)cc2CN(C)C)cc1.
What is the InChIKey of 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine?
The InChIKey is WPGUQXCZGQYNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-18(2)11-12-10-13(17)4-9-16(12)19-14-5-7-15(20-3)8-6-14/h4-10H,11H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine?
1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine has a molecular weight of 352.30 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 23378652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).