2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol

C20H25BrFNO4 — CID 17155252

IUPAC2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
SMILESCCOc1cc(CNCCOCCO)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C20H25BrFNO4/c1-2-26-19-12-15(13-23-7-9-25-10-8-24)11-17(21)20(19)27-14-16-5-3-4-6-18(16)22/h3-6,11-12,23-24H,2,7-10,13-14H2,1H3
InChIKeyTWQRJILLAKOVAD-UHFFFAOYSA-N
MW442.33 g/mol
LogP3.66
Rot. Bonds12

About 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol

2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol (PubChem CID 17155252) has the molecular formula C20H25BrFNO4 and a molecular weight of 442.33 g/mol. Its IUPAC name is 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
PubChem CID17155252
Molecular FormulaC20H25BrFNO4
Molecular Weight442.33 g/mol
Exact Mass441.10
IUPAC Name2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol
SMILESCCOc1cc(CNCCOCCO)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C20H25BrFNO4/c1-2-26-19-12-15(13-23-7-9-25-10-8-24)11-17(21)20(19)27-14-16-5-3-4-6-18(16)22/h3-6,11-12,23-24H,2,7-10,13-14H2,1H3
InChIKeyTWQRJILLAKOVAD-UHFFFAOYSA-N
XLogP3.66
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289905
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66526110
1-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290448
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718456
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716331
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290632
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-thiophen-2-ylmethanamine
CID 4716169
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295117
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215522
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol (CID 17155252) is 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol is CCOc1cc(CNCCOCCO)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol?
The InChIKey is TWQRJILLAKOVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFNO4/c1-2-26-19-12-15(13-23-7-9-25-10-8-24)11-17(21)20(19)27-14-16-5-3-4-6-18(16)22/h3-6,11-12,23-24H,2,7-10,13-14H2,1H3.
What are the key properties of 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol?
2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol has a molecular weight of 442.33 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 17155252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).