[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine

C15H16BrNOS — CID 43529927

IUPAC[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
SMILESNCc1cccc(OCCSc2ccccc2Br)c1
InChIInChI=1S/C15H16BrNOS/c16-14-6-1-2-7-15(14)19-9-8-18-13-5-3-4-12(10-13)11-17/h1-7,10H,8-9,11,17H2
InChIKeyVKLYYJKFSVXIPT-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.08
Rot. Bonds6

About [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine

[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine (PubChem CID 43529927) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
PubChem CID43529927
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name[3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
SMILESNCc1cccc(OCCSc2ccccc2Br)c1
InChIInChI=1S/C15H16BrNOS/c16-14-6-1-2-7-15(14)19-9-8-18-13-5-3-4-12(10-13)11-17/h1-7,10H,8-9,11,17H2
InChIKeyVKLYYJKFSVXIPT-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

[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529926
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
[3-[2-(2-bromophenyl)sulfinylethoxy]phenyl]methanamine
CID 81328254
2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79228830
[3-[2-(2-phenoxyethoxy)ethoxy]phenyl]methanamine
CID 43254185
[3-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethoxy]phenyl]methanamine
CID 43530717
[3-[3-(2,4-dimethylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 43530387
3-[3-(aminomethyl)phenoxy]propane-1-sulfonamide
CID 174751701
2-[3-(aminomethyl)phenoxy]ethanol
CID 21465373
[4-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]methanamine
CID 61291497
[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]methanamine
CID 43530184
[3-[2-[(3-methylphenyl)methylsulfanyl]ethoxy]phenyl]methanamine
CID 62770390

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine?
The IUPAC name of [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine (CID 43529927) is [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine.
What is the SMILES notation for [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine?
The canonical SMILES for [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine is NCc1cccc(OCCSc2ccccc2Br)c1.
What is the InChIKey of [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine?
The InChIKey is VKLYYJKFSVXIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c16-14-6-1-2-7-15(14)19-9-8-18-13-5-3-4-12(10-13)11-17/h1-7,10H,8-9,11,17H2.
What are the key properties of [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine?
[3-[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 [3-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine is sourced from PubChem (CID 43529927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).