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

C15H16BrNOS — CID 18428716

IUPAC1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C15H16BrNOS/c1-17-10-11-9-12(16)3-8-15(11)18-13-4-6-14(19-2)7-5-13/h3-9,17H,10H2,1-2H3
InChIKeyMFIMYVJYQZCFGS-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.68
Rot. Bonds5

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

1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (PubChem CID 18428716) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
PubChem CID18428716
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1Oc1ccc(SC)cc1
InChIInChI=1S/C15H16BrNOS/c1-17-10-11-9-12(16)3-8-15(11)18-13-4-6-14(19-2)7-5-13/h3-9,17H,10H2,1-2H3
InChIKeyMFIMYVJYQZCFGS-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.68
H-Bond Donors ≤ 51
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-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (CID 18428716) is 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is CNCc1cc(Br)ccc1Oc1ccc(SC)cc1.
What is the InChIKey of 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The InChIKey is MFIMYVJYQZCFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-17-10-11-9-12(16)3-8-15(11)18-13-4-6-14(19-2)7-5-13/h3-9,17H,10H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine has a molecular weight of 338.27 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 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-methylmethanamine is sourced from PubChem (CID 18428716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).