N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C24H23BrClNO4 — CID 66541272

About N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 66541272) has the molecular formula C24H23BrClNO4 and a molecular weight of 504.81 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

• Compound Name: N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
• PubChem CID: 66541272
• Molecular Formula: C24H23BrClNO4
• Molecular Weight: 504.81 g/mol
• Exact Mass: 503.05
• IUPAC Name: N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
• SMILES: CCOc1cc(CNc2ccc3c(c2)OCCO3)c(Br)cc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C24H23BrClNO4/c1-2-28-22-11-17(14-27-19-6-7-21-23(12-19)30-9-8-29-21)20(25)13-24(22)31-15-16-4-3-5-18(26)10-16/h3-7,10-13,27H,2,8-9,14-15H2,1H3
• InChIKey: CSZINGGIGQHHIH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.81
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?

The IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 66541272) is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

What is the SMILES notation for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?

The canonical SMILES for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is CCOc1cc(CNc2ccc3c(c2)OCCO3)c(Br)cc1OCc1cccc(Cl)c1.

What is the InChIKey of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?

The InChIKey is CSZINGGIGQHHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClNO4/c1-2-28-22-11-17(14-27-19-6-7-21-23(12-19)30-9-8-29-21)20(25)13-24(22)31-15-16-4-3-5-18(26)10-16/h3-7,10-13,27H,2,8-9,14-15H2,1H3.

What are the key properties of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 504.81 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 66541272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).