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

C15H21BrN2O — CID 171272893

IUPAC4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@@H](c1cc(Br)ccc1O)N1CCNCC1
InChIInChI=1S/C15H21BrN2O/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19/h3-4,10,14,17,19H,1,5-9H2,2H3/t14-/m0/s1
InChIKeyDRXWUAQDTJKCFR-AWEZNQCLSA-N
MW325.25 g/mol
LogP3.07
Rot. Bonds4

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

4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171272893) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171272893
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@@H](c1cc(Br)ccc1O)N1CCNCC1
InChIInChI=1S/C15H21BrN2O/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19/h3-4,10,14,17,19H,1,5-9H2,2H3/t14-/m0/s1
InChIKeyDRXWUAQDTJKCFR-AWEZNQCLSA-N
XLogP3.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 53.07
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-[(1S)-1-(5-bromo-2-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274415
4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288282
4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171182884
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279401
4-bromo-2-chloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300233
4-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178336
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
1-[(1R)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285967

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (CID 171272893) is 4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is C=C(C)C[C@@H](c1cc(Br)ccc1O)N1CCNCC1.
What is the InChIKey of 4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is DRXWUAQDTJKCFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11(2)9-14(18-7-5-17-6-8-18)13-10-12(16)3-4-15(13)19/h3-4,10,14,17,19H,1,5-9H2,2H3/t14-/m0/s1.
What are the key properties of 4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 325.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171272893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).