2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C15H24BrCl3N2O — CID 171298308

IUPAC2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrClN2O.2ClH/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(17)14(16)15(11)20;;/h3-4,10,13,18,20H,5-9H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyHEALFNGEUUNMNE-GXKRWWSZSA-N
MW434.63 g/mol
LogP4.64
Rot. Bonds4

About 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171298308) has the molecular formula C15H24BrCl3N2O and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171298308
Molecular FormulaC15H24BrCl3N2O
Molecular Weight434.63 g/mol
Exact Mass432.01
IUPAC Name2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCC(C)C[C@@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22BrClN2O.2ClH/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(17)14(16)15(11)20;;/h3-4,10,13,18,20H,5-9H2,1-2H3;2*1H/t13-;;/m0../s1
InChIKeyHEALFNGEUUNMNE-GXKRWWSZSA-N
XLogP4.64
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-ylbut-3-enyl]phenol
CID 171298313
1-[(1S)-1-(5-bromo-2-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171276906
1-[(1S)-1-(2,5-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171275949
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171300763
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171297587
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045
2-bromo-3-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300762
2-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171281836

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171298308) is 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CC(C)C[C@@H](c1ccc(Cl)c(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is HEALFNGEUUNMNE-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H22BrClN2O.2ClH/c1-10(2)9-13(19-7-5-18-6-8-19)11-3-4-12(17)14(16)15(11)20;;/h3-4,10,13,18,20H,5-9H2,1-2H3;2*1H/t13-;;/m0../s1.
What are the key properties of 2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-bromo-3-chloro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 434.63 g/mol, XLogP of 4.64, 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-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171298308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).