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

C13H19BrCl2N2O — CID 171288588

IUPAC2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1cccc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17BrN2O.2ClH/c1-2-12(16-8-6-15-7-9-16)10-4-3-5-11(14)13(10)17;;/h2-5,12,15,17H,1,6-9H2;2*1H/t12-;;/m1../s1
InChIKeyOQWNCNDQQOLPAO-CURYUGHLSA-N
MW370.12 g/mol
LogP3.13
Rot. Bonds3

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

2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171288588) has the molecular formula C13H19BrCl2N2O and a molecular weight of 370.12 g/mol. Its IUPAC name is 2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171288588
Molecular FormulaC13H19BrCl2N2O
Molecular Weight370.12 g/mol
Exact Mass368.01
IUPAC Name2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@H](c1cccc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17BrN2O.2ClH/c1-2-12(16-8-6-15-7-9-16)10-4-3-5-11(14)13(10)17;;/h2-5,12,15,17H,1,6-9H2;2*1H/t12-;;/m1../s1
InChIKeyOQWNCNDQQOLPAO-CURYUGHLSA-N
XLogP3.13
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.12
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(3-bromo-2-fluorophenyl)prop-2-enyl]piperazine
CID 171169438
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131622980
2-bromo-6-[(1S)-1-piperazin-1-ylethyl]phenol
CID 131473200
1-[(1R)-1-naphthalen-1-ylprop-2-enyl]piperazine;dihydrochloride
CID 171294037
2-bromo-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181780
1-[(1R)-1-(2,3-dimethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171288426
1-[(1R)-1-(2-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171294072
1-[(1S)-1-(2-bromo-3-pyridinyl)prop-2-enyl]piperazine
CID 131527981
2,3-difluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171297559
3-bromo-6-methyl-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171299879
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297800

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171288588) is 2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@H](c1cccc(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is OQWNCNDQQOLPAO-CURYUGHLSA-N. The full InChI is InChI=1S/C13H17BrN2O.2ClH/c1-2-12(16-8-6-15-7-9-16)10-4-3-5-11(14)13(10)17;;/h2-5,12,15,17H,1,6-9H2;2*1H/t12-;;/m1../s1.
What are the key properties of 2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 370.12 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171288588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).