2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol

C14H18BrClN2O — CID 171298167

IUPAC2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@@H](c1cc(Cl)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C14H18BrClN2O/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(16)9-12(15)14(11)19/h2,8-9,13,17,19H,1,3-7H2/t13-/m0/s1
InChIKeyQBYHLPGPQHELGC-ZDUSSCGKSA-N
MW345.67 g/mol
LogP3.33
Rot. Bonds4

About 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol

2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171298167) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171298167
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=CC[C@@H](c1cc(Cl)cc(Br)c1O)N1CCNCC1
InChIInChI=1S/C14H18BrClN2O/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(16)9-12(15)14(11)19/h2,8-9,13,17,19H,1,3-7H2/t13-/m0/s1
InChIKeyQBYHLPGPQHELGC-ZDUSSCGKSA-N
XLogP3.33
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 53.33
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

2-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165
2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300644
2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171283908
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171298156
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301231
4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171282867
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171290078
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485
4-chloro-2-methyl-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171295975
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol (CID 171298167) is 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol is C=CC[C@@H](c1cc(Cl)cc(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is QBYHLPGPQHELGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-2-3-13(18-6-4-17-5-7-18)11-8-10(16)9-12(15)14(11)19/h2,8-9,13,17,19H,1,3-7H2/t13-/m0/s1.
What are the key properties of 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol?
2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 345.67 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171298167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).