1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide

C20H29Br2FN2O2 — CID 70468513

IUPAC1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide
SMILESBr.Br.CNCCOc1ccc(CC(C)NCC(O)c2cccc(F)c2)cc1
InChIInChI=1S/C20H27FN2O2.2BrH/c1-15(23-14-20(24)17-4-3-5-18(21)13-17)12-16-6-8-19(9-7-16)25-11-10-22-2;;/h3-9,13,15,20,22-24H,10-12,14H2,1-2H3;2*1H
InChIKeyCZVGCSGBIYVTIU-UHFFFAOYSA-N
MW508.27 g/mol
LogP3.83
Rot. Bonds10

About 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide

1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide (PubChem CID 70468513) has the molecular formula C20H29Br2FN2O2 and a molecular weight of 508.27 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide
PubChem CID70468513
Molecular FormulaC20H29Br2FN2O2
Molecular Weight508.27 g/mol
Exact Mass506.06
IUPAC Name1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide
SMILESBr.Br.CNCCOc1ccc(CC(C)NCC(O)c2cccc(F)c2)cc1
InChIInChI=1S/C20H27FN2O2.2BrH/c1-15(23-14-20(24)17-4-3-5-18(21)13-17)12-16-6-8-19(9-7-16)25-11-10-22-2;;/h3-9,13,15,20,22-24H,10-12,14H2,1-2H3;2*1H
InChIKeyCZVGCSGBIYVTIU-UHFFFAOYSA-N
XLogP3.83
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.27
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide
CID 70467792
2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70468055
(1R)-1-(3-chlorophenyl)-2-[2-[4-[(2R)-2-[[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]ethylamino]ethanol;hydrate
CID 44522810
1-(3-fluorophenyl)-2-(5-methylhexan-2-ylamino)ethanol
CID 60979915
N-[2-(3-bromophenyl)-2-methoxyethyl]-1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-amine
CID 70471616
1-(2-benzofuran-1-yl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70467633
1-(3-ethylphenyl)-2-[1-[4-(methylaminomethyl)phenyl]propan-2-ylamino]ethanol
CID 70559473
1-(3-chlorophenyl)-2-[1-[4-[2-(2-sulfanylphenoxy)ethoxy]phenyl]propan-2-ylamino]ethanol
CID 70500681
methyl 2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]acetate;hydrobromide
CID 6918146
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
2-[1-[4-(2-piperidin-1-ylethoxy)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;hydrate;dihydrochloride
CID 70468581

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide?
The IUPAC name of 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide (CID 70468513) is 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide.
What is the SMILES notation for 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide?
The canonical SMILES for 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide is Br.Br.CNCCOc1ccc(CC(C)NCC(O)c2cccc(F)c2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide?
The InChIKey is CZVGCSGBIYVTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2.2BrH/c1-15(23-14-20(24)17-4-3-5-18(21)13-17)12-16-6-8-19(9-7-16)25-11-10-22-2;;/h3-9,13,15,20,22-24H,10-12,14H2,1-2H3;2*1H.
What are the key properties of 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide?
1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide has a molecular weight of 508.27 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-[1-[4-[2-(methylamino)ethoxy]phenyl]propan-2-ylamino]ethanol;dihydrobromide is sourced from PubChem (CID 70468513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).