2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol

C15H16BrNOS — CID 61392182

IUPAC2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
SMILESOc1c(Br)cccc1CNCCSc1ccccc1
InChIInChI=1S/C15H16BrNOS/c16-14-8-4-5-12(15(14)18)11-17-9-10-19-13-6-2-1-3-7-13/h1-8,17-18H,9-11H2
InChIKeyOPHXXRFNPOLJIY-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.04
Rot. Bonds6

About 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol

2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol (PubChem CID 61392182) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
PubChem CID61392182
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
SMILESOc1c(Br)cccc1CNCCSc1ccccc1
InChIInChI=1S/C15H16BrNOS/c16-14-8-4-5-12(15(14)18)11-17-9-10-19-13-6-2-1-3-7-13/h1-8,17-18H,9-11H2
InChIKeyOPHXXRFNPOLJIY-UHFFFAOYSA-N
XLogP4.04
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 112606611
2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
CID 103603306
2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
CID 115461678
2-bromo-6-[(2-prop-2-enylsulfanylethylamino)methyl]phenol;hydrochloride
CID 115615181
4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol
CID 54880997
2-bromo-6-[(3-methoxypropylamino)methyl]phenol
CID 61390597
2-bromo-6-[(3-methylbutylamino)methyl]phenol
CID 61390268
2-bromo-6-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 61392226
2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol
CID 15574744
2-bromo-6-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 61390555
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
2-bromo-6-[(pyridin-2-ylmethylamino)methyl]phenol
CID 61389966

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol?
The IUPAC name of 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol (CID 61392182) is 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol?
The canonical SMILES for 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol is Oc1c(Br)cccc1CNCCSc1ccccc1.
What is the InChIKey of 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol?
The InChIKey is OPHXXRFNPOLJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c16-14-8-4-5-12(15(14)18)11-17-9-10-19-13-6-2-1-3-7-13/h1-8,17-18H,9-11H2.
What are the key properties of 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol?
2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol has a molecular weight of 338.27 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol is sourced from PubChem (CID 61392182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).