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

C15H20BrClN2O — CID 171298313

IUPAC2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H20BrClN2O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(17)14(16)15(11)20/h3-4,13,18,20H,1,5-9H2,2H3/t13-/m0/s1
InChIKeyMUWPWIIKKGFNIK-ZDUSSCGKSA-N
MW359.70 g/mol
LogP3.72
Rot. Bonds4

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

2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171298313) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171298313
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1
InChIInChI=1S/C15H20BrClN2O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(17)14(16)15(11)20/h3-4,13,18,20H,1,5-9H2,2H3/t13-/m0/s1
InChIKeyMUWPWIIKKGFNIK-ZDUSSCGKSA-N
XLogP3.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.72
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

2,3-dichloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300953
2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300592
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300783
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171298308
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
4-bromo-2-chloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300233
2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300992
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
2-chloro-4-fluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299712
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296326

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (CID 171298313) is 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is C=C(C)C[C@@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.
What is the InChIKey of 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is MUWPWIIKKGFNIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20BrClN2O/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(17)14(16)15(11)20/h3-4,13,18,20H,1,5-9H2,2H3/t13-/m0/s1.
What are the key properties of 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 359.70 g/mol, XLogP of 3.72, 4 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-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171298313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).