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

C14H20BrCl2N3O — CID 171306832

IUPAC(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc([C@@H](CC#N)N2CCNCC2)cc1Br.Cl.Cl
InChIInChI=1S/C14H18BrN3O.2ClH/c1-19-14-3-2-11(10-12(14)15)13(4-5-16)18-8-6-17-7-9-18;;/h2-3,10,13,17H,4,6-9H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyCVCFPYDSVZVFJT-FFXKMJQXSA-N
MW397.14 g/mol
LogP3.16
Rot. Bonds4

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

(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306832) has the molecular formula C14H20BrCl2N3O and a molecular weight of 397.14 g/mol. Its IUPAC name is (3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306832
Molecular FormulaC14H20BrCl2N3O
Molecular Weight397.14 g/mol
Exact Mass395.02
IUPAC Name(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCOc1ccc([C@@H](CC#N)N2CCNCC2)cc1Br.Cl.Cl
InChIInChI=1S/C14H18BrN3O.2ClH/c1-19-14-3-2-11(10-12(14)15)13(4-5-16)18-8-6-17-7-9-18;;/h2-3,10,13,17H,4,6-9H2,1H3;2*1H/t13-;;/m1../s1
InChIKeyCVCFPYDSVZVFJT-FFXKMJQXSA-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

(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171307017
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171307016
1-[(1S)-1-(3-bromo-4-methoxyphenyl)pentyl]piperazine
CID 171309147
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306532
(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171307198
(3R)-3-(6-methoxynaphthalen-2-yl)-3-piperazin-1-ylpropanenitrile
CID 171306560
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306832) is (3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is COc1ccc([C@@H](CC#N)N2CCNCC2)cc1Br.Cl.Cl.
What is the InChIKey of (3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is CVCFPYDSVZVFJT-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H18BrN3O.2ClH/c1-19-14-3-2-11(10-12(14)15)13(4-5-16)18-8-6-17-7-9-18;;/h2-3,10,13,17H,4,6-9H2,1H3;2*1H/t13-;;/m1../s1.
What are the key properties of (3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(3-bromo-4-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-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).