4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

C15H23BrCl2N2O — CID 171272892

IUPAC4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1cc(Br)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrN2O.2ClH/c1-2-3-4-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19;;/h2,5-6,11,14,17,19H,1,3-4,7-10H2;2*1H/t14-;;/m0../s1
InChIKeyDRZRIPVEQYAOQR-UTLKBRERSA-N
MW398.17 g/mol
LogP3.91
Rot. Bonds5

About 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (PubChem CID 171272892) has the molecular formula C15H23BrCl2N2O and a molecular weight of 398.17 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
PubChem CID171272892
Molecular FormulaC15H23BrCl2N2O
Molecular Weight398.17 g/mol
Exact Mass396.04
IUPAC Name4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1cc(Br)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21BrN2O.2ClH/c1-2-3-4-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19;;/h2,5-6,11,14,17,19H,1,3-4,7-10H2;2*1H/t14-;;/m0../s1
InChIKeyDRZRIPVEQYAOQR-UTLKBRERSA-N
XLogP3.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.17
LogP ≤ 53.91
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-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249
4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298551
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171274672
4-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171275916
4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171182884
2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171280511
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171279399
4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178336
4-bromo-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300750
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The IUPAC name of 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (CID 171272892) is 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is C=CCC[C@@H](c1cc(Br)ccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The InChIKey is DRZRIPVEQYAOQR-UTLKBRERSA-N. The full InChI is InChI=1S/C15H21BrN2O.2ClH/c1-2-3-4-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19;;/h2,5-6,11,14,17,19H,1,3-4,7-10H2;2*1H/t14-;;/m0../s1.
What are the key properties of 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride has a molecular weight of 398.17 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171272892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).