(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C13H18BrCl2N3O — CID 171306047

IUPAC(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc(Br)cc1O)N1CCNCC1
InChIInChI=1S/C13H16BrN3O.2ClH/c14-10-1-2-11(13(18)9-10)12(3-4-15)17-7-5-16-6-8-17;;/h1-2,9,12,16,18H,3,5-8H2;2*1H/t12-;;/m0../s1
InChIKeyVYEKLRISEVJKKL-LTCKWSDVSA-N
MW383.12 g/mol
LogP2.86
Rot. Bonds3

About (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306047) has the molecular formula C13H18BrCl2N3O and a molecular weight of 383.12 g/mol. Its IUPAC name is (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306047
Molecular FormulaC13H18BrCl2N3O
Molecular Weight383.12 g/mol
Exact Mass381.00
IUPAC Name(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc(Br)cc1O)N1CCNCC1
InChIInChI=1S/C13H16BrN3O.2ClH/c14-10-1-2-11(13(18)9-10)12(3-4-15)17-7-5-16-6-8-17;;/h1-2,9,12,16,18H,3,5-8H2;2*1H/t12-;;/m0../s1
InChIKeyVYEKLRISEVJKKL-LTCKWSDVSA-N
XLogP2.86
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.12
LogP ≤ 52.86
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

(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
5-bromo-2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171277414
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
5-bromo-2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171179438
5-bromo-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171164499
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
5-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171290060
(3R)-3-(5-bromo-1H-indol-3-yl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306846
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
5-bromo-2-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171309087
5-bromo-2-[(1R)-1-piperazin-1-ylhexyl]phenol
CID 171307789
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306047) is (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1ccc(Br)cc1O)N1CCNCC1.
What is the InChIKey of (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is VYEKLRISEVJKKL-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H16BrN3O.2ClH/c14-10-1-2-11(13(18)9-10)12(3-4-15)17-7-5-16-6-8-17;;/h1-2,9,12,16,18H,3,5-8H2;2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 383.12 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).