N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine

C22H33Br2NO3 — CID 22963816

About N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine

N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine (PubChem CID 22963816) has the molecular formula C22H33Br2NO3 and a molecular weight of 519.32 g/mol. Its IUPAC name is N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine.

Molecular Properties

• Compound Name: N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine
• PubChem CID: 22963816
• Molecular Formula: C22H33Br2NO3
• Molecular Weight: 519.32 g/mol
• Exact Mass: 517.08
• IUPAC Name: N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine
• SMILES: CCc1cc(OCC=C(Br)Br)cc(C(C)C)c1OCCCCCON=C(C)C
• InChI: InChI=1S/C22H33Br2NO3/c1-6-18-14-19(26-13-10-21(23)24)15-20(16(2)3)22(18)27-11-8-7-9-12-28-25-17(4)5/h10,14-16H,6-9,11-13H2,1-5H3
• InChIKey: YQQVGTHLFVEPKV-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.32
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine?

The IUPAC name of N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine (CID 22963816) is N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine.

What is the SMILES notation for N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine?

The canonical SMILES for N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine is CCc1cc(OCC=C(Br)Br)cc(C(C)C)c1OCCCCCON=C(C)C.

What is the InChIKey of N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine?

The InChIKey is YQQVGTHLFVEPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Br2NO3/c1-6-18-14-19(26-13-10-21(23)24)15-20(16(2)3)22(18)27-11-8-7-9-12-28-25-17(4)5/h10,14-16H,6-9,11-13H2,1-5H3.

What are the key properties of N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine?

N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine has a molecular weight of 519.32 g/mol, XLogP of 7.34, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-(3,3-dibromoprop-2-enoxy)-2-ethyl-6-propan-2-ylphenoxy]pentoxy]propan-2-imine is sourced from PubChem (CID 22963816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).