1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol

C12H18BrNO3S — CID 82971235

IUPAC1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-9(15)11-5-4-10(13)8-12(11)14(2)6-7-18(3,16)17/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyREZWBKJSQCRYPN-UHFFFAOYSA-N
MW336.25 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol

1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol (PubChem CID 82971235) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol
PubChem CID82971235
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(Br)cc1N(C)CCS(C)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-9(15)11-5-4-10(13)8-12(11)14(2)6-7-18(3,16)17/h4-5,8-9,15H,6-7H2,1-3H3
InChIKeyREZWBKJSQCRYPN-UHFFFAOYSA-N
XLogP1.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 82971014
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CID 79859437
(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 102948973
1-[4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]ethanol
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1-[4-bromo-2-[methyl(4-methylpentan-2-yl)amino]phenyl]ethanol
CID 82971146
2-bromo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 79850896
5-bromo-2-[(1S)-1-hydroxyethyl]phenol
CID 102949153
2-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]-N-methylacetamide
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3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile
CID 82970933
2-(bromomethyl)-4-chloro-N-methyl-N-(2-methylsulfonylethyl)aniline
CID 107084510
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CID 82971025

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol (CID 82971235) is 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol is CC(O)c1ccc(Br)cc1N(C)CCS(C)(=O)=O.
What is the InChIKey of 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol?
The InChIKey is REZWBKJSQCRYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-9(15)11-5-4-10(13)8-12(11)14(2)6-7-18(3,16)17/h4-5,8-9,15H,6-7H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol?
1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol has a molecular weight of 336.25 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol is sourced from PubChem (CID 82971235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).