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

C14H20BrCl2N3O — CID 171306796

IUPAC(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc(Br)c([C@@H](CC#N)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C14H18BrN3O.2ClH/c1-19-11-2-3-13(15)12(10-11)14(4-5-16)18-8-6-17-7-9-18;;/h2-3,10,14,17H,4,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyPLIOMEXOCGBASA-FMOMHUKBSA-N
MW397.14 g/mol
LogP3.16
Rot. Bonds4

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

(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306796) has the molecular formula C14H20BrCl2N3O and a molecular weight of 397.14 g/mol. Its IUPAC name is (3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306796
Molecular FormulaC14H20BrCl2N3O
Molecular Weight397.14 g/mol
Exact Mass395.02
IUPAC Name(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc(Br)c([C@@H](CC#N)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C14H18BrN3O.2ClH/c1-19-11-2-3-13(15)12(10-11)14(4-5-16)18-8-6-17-7-9-18;;/h2-3,10,14,17H,4,6-9H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyPLIOMEXOCGBASA-FMOMHUKBSA-N
XLogP3.16
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.14
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183036
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169936
1-[(1S)-1-(2-bromo-5-methoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310148
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532
(3S)-3-(2-bromo-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305955
(3R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306916
1-[(1R)-1-(2-bromo-5-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303651
1-[(1R)-1-(2-bromo-5-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171290106
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306560

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306796) is (3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1ccc(Br)c([C@@H](CC#N)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of (3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is PLIOMEXOCGBASA-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H18BrN3O.2ClH/c1-19-11-2-3-13(15)12(10-11)14(4-5-16)18-8-6-17-7-9-18;;/h2-3,10,14,17H,4,6-9H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of (3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 397.14 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).