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

C28H32BrNO7 — CID 17057568

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

2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (PubChem CID 17057568) has the molecular formula C28H32BrNO7 and a molecular weight of 574.47 g/mol. Its IUPAC name is 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
• PubChem CID: 17057568
• Molecular Formula: C28H32BrNO7
• Molecular Weight: 574.47 g/mol
• Exact Mass: 573.14
• IUPAC Name: 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
• SMILES: COc1ccc(CCNCc2cc(Br)c(OCC(O)c3ccc4c(c3)OCCO4)c(OC)c2)cc1OC
• InChI: InChI=1S/C28H32BrNO7/c1-32-23-6-4-18(13-25(23)33-2)8-9-30-16-19-12-21(29)28(27(14-19)34-3)37-17-22(31)20-5-7-24-26(15-20)36-11-10-35-24/h4-7,12-15,22,30-31H,8-11,16-17H2,1-3H3
• InChIKey: UCXQCAMAXVYBNL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 87.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.47
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?

The IUPAC name of 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (CID 17057568) is 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.

What is the SMILES notation for 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?

The canonical SMILES for 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is COc1ccc(CCNCc2cc(Br)c(OCC(O)c3ccc4c(c3)OCCO4)c(OC)c2)cc1OC.

What is the InChIKey of 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?

The InChIKey is UCXQCAMAXVYBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrNO7/c1-32-23-6-4-18(13-25(23)33-2)8-9-30-16-19-12-21(29)28(27(14-19)34-3)37-17-22(31)20-5-7-24-26(15-20)36-11-10-35-24/h4-7,12-15,22,30-31H,8-11,16-17H2,1-3H3.

What are the key properties of 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?

2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol has a molecular weight of 574.47 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 17057568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).