3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride

C15H22BrCl2N3O — CID 171298863

IUPAC3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
SMILESCCC[C@@H](c1cc(C#N)cc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20BrN3O.2ClH/c1-2-3-14(19-6-4-18-5-7-19)12-8-11(10-17)9-13(16)15(12)20;;/h8-9,14,18,20H,2-7H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyFPQJPEAHPDUPTE-UTLKBRERSA-N
MW411.17 g/mol
LogP3.62
Rot. Bonds4

About 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride

3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride (PubChem CID 171298863) has the molecular formula C15H22BrCl2N3O and a molecular weight of 411.17 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
PubChem CID171298863
Molecular FormulaC15H22BrCl2N3O
Molecular Weight411.17 g/mol
Exact Mass409.03
IUPAC Name3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
SMILESCCC[C@@H](c1cc(C#N)cc(Br)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20BrN3O.2ClH/c1-2-3-14(19-6-4-18-5-7-19)12-8-11(10-17)9-13(16)15(12)20;;/h8-9,14,18,20H,2-7H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyFPQJPEAHPDUPTE-UTLKBRERSA-N
XLogP3.62
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.17
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
3-bromo-4-hydroxy-5-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171298866
3-bromo-5-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301345
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylbutyl]phenol
CID 171300622
3-bromo-5-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171301329
3-bromo-5-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile;dihydrochloride
CID 171298849
4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297743
4-bromo-3-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171289197
4-bromo-3-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171276571
3-fluoro-4-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273298
2,4-dibromo-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171284800
4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
CID 171301996

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride?
The IUPAC name of 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride (CID 171298863) is 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride is CCC[C@@H](c1cc(C#N)cc(Br)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride?
The InChIKey is FPQJPEAHPDUPTE-UTLKBRERSA-N. The full InChI is InChI=1S/C15H20BrN3O.2ClH/c1-2-3-14(19-6-4-18-5-7-19)12-8-11(10-17)9-13(16)15(12)20;;/h8-9,14,18,20H,2-7H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride?
3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride has a molecular weight of 411.17 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5-[(1S)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171298863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).