1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine

C14H22BrNS — CID 107750855

IUPAC1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine
SMILESCCC(C)CSc1cc(Br)ccc1C(C)NC
InChIInChI=1S/C14H22BrNS/c1-5-10(2)9-17-14-8-12(15)6-7-13(14)11(3)16-4/h6-8,10-11,16H,5,9H2,1-4H3
InChIKeyWTQCNULCTBJHIZ-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.87
Rot. Bonds6

About 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine

1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine (PubChem CID 107750855) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine
PubChem CID107750855
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC Name1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine
SMILESCCC(C)CSc1cc(Br)ccc1C(C)NC
InChIInChI=1S/C14H22BrNS/c1-5-10(2)9-17-14-8-12(15)6-7-13(14)11(3)16-4/h6-8,10-11,16H,5,9H2,1-4H3
InChIKeyWTQCNULCTBJHIZ-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine (CID 107750855) is 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine is CCC(C)CSc1cc(Br)ccc1C(C)NC.
What is the InChIKey of 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine?
The InChIKey is WTQCNULCTBJHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-5-10(2)9-17-14-8-12(15)6-7-13(14)11(3)16-4/h6-8,10-11,16H,5,9H2,1-4H3.
What are the key properties of 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine?
1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine has a molecular weight of 316.31 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-methylbutylsulfanyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 107750855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).