N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

C26H29BrClNO5 — CID 17057401

About N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17057401) has the molecular formula C26H29BrClNO5 and a molecular weight of 550.88 g/mol. Its IUPAC name is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

• Compound Name: N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
• PubChem CID: 17057401
• Molecular Formula: C26H29BrClNO5
• Molecular Weight: 550.88 g/mol
• Exact Mass: 549.09
• IUPAC Name: N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
• SMILES: COc1ccc(CCNCc2cc(Br)c(OCc3ccc4c(c3)OCCO4)c(OC)c2)cc1.Cl
• InChI: InChI=1S/C26H28BrNO5.ClH/c1-29-21-6-3-18(4-7-21)9-10-28-16-20-13-22(27)26(25(15-20)30-2)33-17-19-5-8-23-24(14-19)32-12-11-31-23;/h3-8,13-15,28H,9-12,16-17H2,1-2H3;1H
• InChIKey: YSBBTLCPIWOFHO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 58.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.88
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?

The IUPAC name of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (CID 17057401) is N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.

What is the SMILES notation for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?

The canonical SMILES for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is COc1ccc(CCNCc2cc(Br)c(OCc3ccc4c(c3)OCCO4)c(OC)c2)cc1.Cl.

What is the InChIKey of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?

The InChIKey is YSBBTLCPIWOFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO5.ClH/c1-29-21-6-3-18(4-7-21)9-10-28-16-20-13-22(27)26(25(15-20)30-2)33-17-19-5-8-23-24(14-19)32-12-11-31-23;/h3-8,13-15,28H,9-12,16-17H2,1-2H3;1H.

What are the key properties of N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?

N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 550.88 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17057401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).