[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine

C15H16BrNOS — CID 43529926

IUPAC[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
SMILESNCc1ccc(OCCSc2ccccc2Br)cc1
InChIInChI=1S/C15H16BrNOS/c16-14-3-1-2-4-15(14)19-10-9-18-13-7-5-12(11-17)6-8-13/h1-8H,9-11,17H2
InChIKeyXIEYQLIZTPNMJI-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.08
Rot. Bonds6

About [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine

[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine (PubChem CID 43529926) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
PubChem CID43529926
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
SMILESNCc1ccc(OCCSc2ccccc2Br)cc1
InChIInChI=1S/C15H16BrNOS/c16-14-3-1-2-4-15(14)19-10-9-18-13-7-5-12(11-17)6-8-13/h1-8H,9-11,17H2
InChIKeyXIEYQLIZTPNMJI-UHFFFAOYSA-N
XLogP4.08
TPSA35.25 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 ≤ 54.08
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

[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529927
[4-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]methanamine
CID 61291497
[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine
CID 43530985
[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207
[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine
CID 82805144
[4-[3-(3-bromophenyl)sulfanylpropoxy]phenyl]methanamine
CID 62804971
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529904
[4-[2-(3-bromophenoxy)ethoxy]phenyl]methanamine
CID 43531130
2-[2-(2-bromophenyl)sulfanylethoxy]ethanol
CID 61074810
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
[4-(2-naphthalen-2-yloxyethoxy)phenyl]methanamine
CID 20990903

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine?
The IUPAC name of [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine (CID 43529926) is [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine.
What is the SMILES notation for [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine?
The canonical SMILES for [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine is NCc1ccc(OCCSc2ccccc2Br)cc1.
What is the InChIKey of [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine?
The InChIKey is XIEYQLIZTPNMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c16-14-3-1-2-4-15(14)19-10-9-18-13-7-5-12(11-17)6-8-13/h1-8H,9-11,17H2.
What are the key properties of [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine?
[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine has a molecular weight of 338.27 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine is sourced from PubChem (CID 43529926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).