2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol

C19H22BrClFNO4 — CID 66534836

IUPAC2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
SMILESCOc1cc(CNCCOCCO)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C19H22BrClFNO4/c1-25-18-8-14(11-23-4-6-26-7-5-24)16(20)10-19(18)27-12-13-2-3-15(22)9-17(13)21/h2-3,8-10,23-24H,4-7,11-12H2,1H3
InChIKeyFRSVENPXYYSDAT-UHFFFAOYSA-N
MW462.74 g/mol
LogP3.93
Rot. Bonds11

About 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol

2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol (PubChem CID 66534836) has the molecular formula C19H22BrClFNO4 and a molecular weight of 462.74 g/mol. Its IUPAC name is 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
PubChem CID66534836
Molecular FormulaC19H22BrClFNO4
Molecular Weight462.74 g/mol
Exact Mass461.04
IUPAC Name2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
SMILESCOc1cc(CNCCOCCO)c(Br)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C19H22BrClFNO4/c1-25-18-8-14(11-23-4-6-26-7-5-24)16(20)10-19(18)27-12-13-2-3-15(22)9-17(13)21/h2-3,8-10,23-24H,4-7,11-12H2,1H3
InChIKeyFRSVENPXYYSDAT-UHFFFAOYSA-N
XLogP3.93
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.74
LogP ≤ 53.93
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-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol
CID 43220975
2-[2-[(2-chloro-4-fluorophenyl)methylamino]ethoxy]ethanol
CID 60689345
2-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66535164
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
CID 66534180
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538161
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 66543083
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534186
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66530045
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66534844
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534816

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol (CID 66534836) is 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol is COc1cc(CNCCOCCO)c(Br)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol?
The InChIKey is FRSVENPXYYSDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClFNO4/c1-25-18-8-14(11-23-4-6-26-7-5-24)16(20)10-19(18)27-12-13-2-3-15(22)9-17(13)21/h2-3,8-10,23-24H,4-7,11-12H2,1H3.
What are the key properties of 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol?
2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol has a molecular weight of 462.74 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol is sourced from PubChem (CID 66534836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).