1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol

C27H30BrNO7 — CID 17057486

IUPAC1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol
SMILESCOc1ccc(CCNCc2cc(Br)c(OCC(O)c3ccc4c(c3)OCO4)c(OC)c2)cc1OC
InChIInChI=1S/C27H30BrNO7/c1-31-22-6-4-17(11-24(22)32-2)8-9-29-14-18-10-20(28)27(26(12-18)33-3)34-15-21(30)19-5-7-23-25(13-19)36-16-35-23/h4-7,10-13,21,29-30H,8-9,14-16H2,1-3H3
InChIKeyAPSUQQURJXQBHE-UHFFFAOYSA-N
MW560.44 g/mol
LogP4.65
Rot. Bonds12

About 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol

1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol (PubChem CID 17057486) has the molecular formula C27H30BrNO7 and a molecular weight of 560.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol
PubChem CID17057486
Molecular FormulaC27H30BrNO7
Molecular Weight560.44 g/mol
Exact Mass559.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol
SMILESCOc1ccc(CCNCc2cc(Br)c(OCC(O)c3ccc4c(c3)OCO4)c(OC)c2)cc1OC
InChIInChI=1S/C27H30BrNO7/c1-31-22-6-4-17(11-24(22)32-2)8-9-29-14-18-10-20(28)27(26(12-18)33-3)34-15-21(30)19-5-7-23-25(13-19)36-16-35-23/h4-7,10-13,21,29-30H,8-9,14-16H2,1-3H3
InChIKeyAPSUQQURJXQBHE-UHFFFAOYSA-N
XLogP4.65
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057568
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[(4-methylphenyl)methylamino]methyl]phenoxy]ethanol
CID 17057526
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[(hexylamino)methyl]-6-methoxyphenoxy]ethanol
CID 17057490
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(1H-indol-3-yl)ethylamino]methyl]-6-methoxyphenoxy]ethanol;hydrochloride
CID 17057513
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[(thiophen-2-ylmethylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17057481
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-6-methoxy-4-[[2-(1-phenyltetrazol-5-yl)sulfanylethylamino]methyl]phenoxy]ethanol;hydrochloride
CID 17057529
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 17057606
2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride
CID 17057605
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17057401

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol (CID 17057486) is 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol is COc1ccc(CCNCc2cc(Br)c(OCC(O)c3ccc4c(c3)OCO4)c(OC)c2)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol?
The InChIKey is APSUQQURJXQBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO7/c1-31-22-6-4-17(11-24(22)32-2)8-9-29-14-18-10-20(28)27(26(12-18)33-3)34-15-21(30)19-5-7-23-25(13-19)36-16-35-23/h4-7,10-13,21,29-30H,8-9,14-16H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol has a molecular weight of 560.44 g/mol, XLogP of 4.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]ethanol is sourced from PubChem (CID 17057486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).