1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol

C20H24BrF2NO4 — CID 18884550

IUPAC1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol
SMILESOCCN(Cc1ccccc1)CC(O)COCCOc1c(F)cc(Br)cc1F
InChIInChI=1S/C20H24BrF2NO4/c21-16-10-18(22)20(19(23)11-16)28-9-8-27-14-17(26)13-24(6-7-25)12-15-4-2-1-3-5-15/h1-5,10-11,17,25-26H,6-9,12-14H2
InChIKeyFXVUCOPXPRCLAL-UHFFFAOYSA-N
MW460.32 g/mol
LogP2.98
Rot. Bonds12

About 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol

1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol (PubChem CID 18884550) has the molecular formula C20H24BrF2NO4 and a molecular weight of 460.32 g/mol. Its IUPAC name is 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol
PubChem CID18884550
Molecular FormulaC20H24BrF2NO4
Molecular Weight460.32 g/mol
Exact Mass459.09
IUPAC Name1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol
SMILESOCCN(Cc1ccccc1)CC(O)COCCOc1c(F)cc(Br)cc1F
InChIInChI=1S/C20H24BrF2NO4/c21-16-10-18(22)20(19(23)11-16)28-9-8-27-14-17(26)13-24(6-7-25)12-15-4-2-1-3-5-15/h1-5,10-11,17,25-26H,6-9,12-14H2
InChIKeyFXVUCOPXPRCLAL-UHFFFAOYSA-N
XLogP2.98
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 52.98
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

(2S)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840949
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 95358395
3-[benzyl(2-hydroxyethyl)amino]propane-1,2-diol
CID 3825046
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol
CID 30050572
1-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 18884562
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butylphenoxy)propan-2-ol chloride
CID 21237867
1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 4854607
1-[bis(2-hydroxyethyl)amino]-3-(2,4,6-tribromophenoxy)propan-2-ol;hydrochloride
CID 16807411
1-[benzyl(2-hydroxyethyl)amino]-3-(2,4-dimethylphenoxy)propan-2-ol;hydrochloride
CID 2770333
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2-tert-butyl-4-methylphenoxy)propan-2-ol
CID 34887004
(2R)-1-[benzyl(2-hydroxyethyl)amino]-3-(2,3-dimethylphenoxy)propan-2-ol
CID 27332155

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol?
The IUPAC name of 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol (CID 18884550) is 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol?
The canonical SMILES for 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol is OCCN(Cc1ccccc1)CC(O)COCCOc1c(F)cc(Br)cc1F.
What is the InChIKey of 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol?
The InChIKey is FXVUCOPXPRCLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrF2NO4/c21-16-10-18(22)20(19(23)11-16)28-9-8-27-14-17(26)13-24(6-7-25)12-15-4-2-1-3-5-15/h1-5,10-11,17,25-26H,6-9,12-14H2.
What are the key properties of 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol?
1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol has a molecular weight of 460.32 g/mol, XLogP of 2.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(2-hydroxyethyl)amino]-3-[2-(4-bromo-2,6-difluorophenoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 18884550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).