2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride

C23H25BrClNO6 — CID 17057605

About 2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride

2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride (PubChem CID 17057605) has the molecular formula C23H25BrClNO6 and a molecular weight of 526.81 g/mol. Its IUPAC name is 2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride
• PubChem CID: 17057605
• Molecular Formula: C23H25BrClNO6
• Molecular Weight: 526.81 g/mol
• Exact Mass: 525.06
• IUPAC Name: 2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride
• SMILES: COc1cc(CNCc2ccco2)cc(Br)c1OCC(O)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C23H24BrNO6.ClH/c1-27-22-10-15(12-25-13-17-3-2-6-28-17)9-18(24)23(22)31-14-19(26)16-4-5-20-21(11-16)30-8-7-29-20;/h2-6,9-11,19,25-26H,7-8,12-14H2,1H3;1H
• InChIKey: BWYYTQDRZBXBLP-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 82.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.81
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride (CID 17057605) is 2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride.

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

The canonical SMILES for 2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride is COc1cc(CNCc2ccco2)cc(Br)c1OCC(O)c1ccc2c(c1)OCCO2.Cl.

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

The InChIKey is BWYYTQDRZBXBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO6.ClH/c1-27-22-10-15(12-25-13-17-3-2-6-28-17)9-18(24)23(22)31-14-19(26)16-4-5-20-21(11-16)30-8-7-29-20;/h2-6,9-11,19,25-26H,7-8,12-14H2,1H3;1H.

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

2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride has a molecular weight of 526.81 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(furan-2-ylmethylamino)methyl]-6-methoxyphenoxy]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol;hydrochloride is sourced from PubChem (CID 17057605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).