1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine

C11H16BrNOS — CID 102946275

IUPAC1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
SMILESCSCCOc1cc(Br)ccc1C(C)N
InChIInChI=1S/C11H16BrNOS/c1-8(13)10-4-3-9(12)7-11(10)14-5-6-15-2/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyATGOHDQCCGPBCL-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine

1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine (PubChem CID 102946275) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
PubChem CID102946275
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
SMILESCSCCOc1cc(Br)ccc1C(C)N
InChIInChI=1S/C11H16BrNOS/c1-8(13)10-4-3-9(12)7-11(10)14-5-6-15-2/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyATGOHDQCCGPBCL-UHFFFAOYSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.21
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

(1S)-1-[5-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863285
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
4-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]butan-2-ol
CID 102947266
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
(1R)-1-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 102946902
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
(1S)-1-[4-bromo-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 102947179
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
1-[4-bromo-2-(2-cyclobutylethoxy)phenyl]ethanamine
CID 114157575
(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanamine
CID 102946643

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine (CID 102946275) is 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine is CSCCOc1cc(Br)ccc1C(C)N.
What is the InChIKey of 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine?
The InChIKey is ATGOHDQCCGPBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-8(13)10-4-3-9(12)7-11(10)14-5-6-15-2/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine?
1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine has a molecular weight of 290.23 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-methylsulfanylethoxy)phenyl]ethanamine is sourced from PubChem (CID 102946275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).