(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C14H20BrCl2N3O2 — CID 171306332

IUPAC(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc(Br)cc([C@H](CC#N)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C14H18BrN3O2.2ClH/c1-20-13-9-10(15)8-11(14(13)19)12(2-3-16)18-6-4-17-5-7-18;;/h8-9,12,17,19H,2,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyWUDGRTYUBBUERD-LTCKWSDVSA-N
MW413.14 g/mol
LogP2.87
Rot. Bonds4

About (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306332) has the molecular formula C14H20BrCl2N3O2 and a molecular weight of 413.14 g/mol. Its IUPAC name is (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306332
Molecular FormulaC14H20BrCl2N3O2
Molecular Weight413.14 g/mol
Exact Mass411.01
IUPAC Name(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc(Br)cc([C@H](CC#N)N2CCNCC2)c1O.Cl.Cl
InChIInChI=1S/C14H18BrN3O2.2ClH/c1-20-13-9-10(15)8-11(14(13)19)12(2-3-16)18-6-4-17-5-7-18;;/h8-9,12,17,19H,2,4-7H2,1H3;2*1H/t12-;;/m0../s1
InChIKeyWUDGRTYUBBUERD-LTCKWSDVSA-N
XLogP2.87
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.14
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
CID 171167280
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171172565
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306332) is (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1cc(Br)cc([C@H](CC#N)N2CCNCC2)c1O.Cl.Cl.
What is the InChIKey of (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is WUDGRTYUBBUERD-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H18BrN3O2.2ClH/c1-20-13-9-10(15)8-11(14(13)19)12(2-3-16)18-6-4-17-5-7-18;;/h8-9,12,17,19H,2,4-7H2,1H3;2*1H/t12-;;/m0../s1.
What are the key properties of (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 413.14 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).