2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C₁₃H₁₈BrCl₃N₂O — CID 171300759

About 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171300759) has the molecular formula C₁₃H₁₈BrCl₃N₂O and a molecular weight of 404.56 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

• Compound Name: 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
• PubChem CID: 171300759
• Molecular Formula: C₁₃H₁₈BrCl₃N₂O
• Molecular Weight: 404.56 g/mol
• Exact Mass: 401.97
• IUPAC Name: 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
• SMILES: C=C[C@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H16BrClN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(15)12(14)13(9)18;;/h2-4,11,16,18H,1,5-8H2;2*1H/t11-;;/m1../s1
• InChIKey: KTWWHQBPQQKFGQ-NVJADKKVSA-N
• XLogP: 3.78
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?

The IUPAC name of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171300759) is 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

What is the SMILES notation for 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?

The canonical SMILES for 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl.

What is the InChIKey of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?

The InChIKey is KTWWHQBPQQKFGQ-NVJADKKVSA-N. The full InChI is InChI=1S/C13H16BrClN2O.2ClH/c1-2-11(17-7-5-16-6-8-17)9-3-4-10(15)12(14)13(9)18;;/h2-4,11,16,18H,1,5-8H2;2*1H/t11-;;/m1../s1.

What are the key properties of 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?

2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 404.56 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171300759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171300759 — identifiers, structure, computed properties (public domain)

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