2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol

C18H21BrFNO3 — CID 17155250

IUPAC2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
SMILESOCCOCCNCc1cc(Br)ccc1OCc1ccccc1F
InChIInChI=1S/C18H21BrFNO3/c19-16-5-6-18(24-13-14-3-1-2-4-17(14)20)15(11-16)12-21-7-9-23-10-8-22/h1-6,11,21-22H,7-10,12-13H2
InChIKeyZCJHIGATHNSWST-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.27
Rot. Bonds10

About 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol

2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol (PubChem CID 17155250) has the molecular formula C18H21BrFNO3 and a molecular weight of 398.27 g/mol. Its IUPAC name is 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
PubChem CID17155250
Molecular FormulaC18H21BrFNO3
Molecular Weight398.27 g/mol
Exact Mass397.07
IUPAC Name2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
SMILESOCCOCCNCc1cc(Br)ccc1OCc1ccccc1F
InChIInChI=1S/C18H21BrFNO3/c19-16-5-6-18(24-13-14-3-1-2-4-17(14)20)15(11-16)12-21-7-9-23-10-8-22/h1-6,11,21-22H,7-10,12-13H2
InChIKeyZCJHIGATHNSWST-UHFFFAOYSA-N
XLogP3.27
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(2-fluorophenyl)ethanamine
CID 4718565
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722755
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210488
2-[2-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]ethoxy]ethanol
CID 17155107
2-[2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155290
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200
4-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]benzene
CID 28981507
2-[2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 4720990
2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155252
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332479
2-[2-[[2-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
CID 17155194
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332630

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol (CID 17155250) is 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol is OCCOCCNCc1cc(Br)ccc1OCc1ccccc1F.
What is the InChIKey of 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol?
The InChIKey is ZCJHIGATHNSWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO3/c19-16-5-6-18(24-13-14-3-1-2-4-17(14)20)15(11-16)12-21-7-9-23-10-8-22/h1-6,11,21-22H,7-10,12-13H2.
What are the key properties of 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol?
2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol has a molecular weight of 398.27 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 17155250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).