(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C14H20BrCl2N3O2 — CID 171306856

IUPAC(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc([C@@H](CC#N)N2CCNCC2)cc(Br)c1O.Cl.Cl
InChIInChI=1S/C14H18BrN3O2.2ClH/c1-20-13-9-10(8-11(15)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-;;/m1../s1
InChIKeyILVAGEUKLCGGON-CURYUGHLSA-N
MW413.14 g/mol
LogP2.87
Rot. Bonds4

About (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306856) has the molecular formula C14H20BrCl2N3O2 and a molecular weight of 413.14 g/mol. Its IUPAC name is (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306856
Molecular FormulaC14H20BrCl2N3O2
Molecular Weight413.14 g/mol
Exact Mass411.01
IUPAC Name(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1cc([C@@H](CC#N)N2CCNCC2)cc(Br)c1O.Cl.Cl
InChIInChI=1S/C14H18BrN3O2.2ClH/c1-20-13-9-10(8-11(15)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-;;/m1../s1
InChIKeyILVAGEUKLCGGON-CURYUGHLSA-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

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Related Compounds

(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
(3S)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306169
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532
(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306803
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306856) is (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1cc([C@@H](CC#N)N2CCNCC2)cc(Br)c1O.Cl.Cl.
What is the InChIKey of (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is ILVAGEUKLCGGON-CURYUGHLSA-N. The full InChI is InChI=1S/C14H18BrN3O2.2ClH/c1-20-13-9-10(8-11(15)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-;;/m1../s1.
What are the key properties of (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(3-bromo-4-hydroxy-5-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 (3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).