1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol

C24H34BrFN2O4 — CID 167244390

IUPAC1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol
SMILESCCN(CC)CCOc1ccc(CN(C)CC(O)COc2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C24H34BrFN2O4/c1-5-28(6-2)11-12-31-23-10-7-18(13-24(23)30-4)15-27(3)16-19(29)17-32-20-8-9-22(26)21(25)14-20/h7-10,13-14,19,29H,5-6,11-12,15-17H2,1-4H3
InChIKeyYSXSXGUDVOCULW-UHFFFAOYSA-N
MW513.45 g/mol
LogP4.19
Rot. Bonds14

About 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol

1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol (PubChem CID 167244390) has the molecular formula C24H34BrFN2O4 and a molecular weight of 513.45 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol
PubChem CID167244390
Molecular FormulaC24H34BrFN2O4
Molecular Weight513.45 g/mol
Exact Mass512.17
IUPAC Name1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol
SMILESCCN(CC)CCOc1ccc(CN(C)CC(O)COc2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C24H34BrFN2O4/c1-5-28(6-2)11-12-31-23-10-7-18(13-24(23)30-4)15-27(3)16-19(29)17-32-20-8-9-22(26)21(25)14-20/h7-10,13-14,19,29H,5-6,11-12,15-17H2,1-4H3
InChIKeyYSXSXGUDVOCULW-UHFFFAOYSA-N
XLogP4.19
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol with MolForge

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Related Compounds

1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 156789903
1-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778982
1-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132778130
1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 110878823
(2S)-1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 26009134
1-(3-bromophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-methylamino]propan-2-ol
CID 17479987
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-fluorophenoxy)propan-2-ol
CID 55346663
(2R)-1-[benzyl(methyl)amino]-3-[5-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 51633903
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879
(2R)-1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-3-(4-phenylphenoxy)propan-2-ol
CID 2508986
1-[[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl-methylamino]-3-(2,4,6-tribromophenoxy)propan-2-ol
CID 167244426

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol?
The IUPAC name of 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol (CID 167244390) is 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol is CCN(CC)CCOc1ccc(CN(C)CC(O)COc2ccc(F)c(Br)c2)cc1OC.
What is the InChIKey of 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol?
The InChIKey is YSXSXGUDVOCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrFN2O4/c1-5-28(6-2)11-12-31-23-10-7-18(13-24(23)30-4)15-27(3)16-19(29)17-32-20-8-9-22(26)21(25)14-20/h7-10,13-14,19,29H,5-6,11-12,15-17H2,1-4H3.
What are the key properties of 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol?
1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol has a molecular weight of 513.45 g/mol, XLogP of 4.19, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenoxy)-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl-methylamino]propan-2-ol is sourced from PubChem (CID 167244390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).