5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine

C25H34Br4N2O2 — CID 101327185

About 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine

5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine (PubChem CID 101327185) has the molecular formula C25H34Br4N2O2 and a molecular weight of 714.17 g/mol. Its IUPAC name is 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine.

Molecular Properties

• Compound Name: 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine
• PubChem CID: 101327185
• Molecular Formula: C25H34Br4N2O2
• Molecular Weight: 714.17 g/mol
• Exact Mass: 709.94
• IUPAC Name: 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine
• SMILES: CC(N)CCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCCC(C)N)c(Br)c2)cc1Br
• InChI: InChI=1S/C25H34Br4N2O2/c1-15(30)7-5-9-32-23-19(26)11-17(12-20(23)27)25(3,4)18-13-21(28)24(22(29)14-18)33-10-6-8-16(2)31/h11-16H,5-10,30-31H2,1-4H3
• InChIKey: SARDFBQTXYSZCT-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.17
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine?

The IUPAC name of 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine (CID 101327185) is 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine.

What is the SMILES notation for 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine?

The canonical SMILES for 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine is CC(N)CCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCCC(C)N)c(Br)c2)cc1Br.

What is the InChIKey of 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine?

The InChIKey is SARDFBQTXYSZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Br4N2O2/c1-15(30)7-5-9-32-23-19(26)11-17(12-20(23)27)25(3,4)18-13-21(28)24(22(29)14-18)33-10-6-8-16(2)31/h11-16H,5-10,30-31H2,1-4H3.

What are the key properties of 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine?

5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine has a molecular weight of 714.17 g/mol, XLogP of 8.07, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine is sourced from PubChem (CID 101327185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).