(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C13H19Cl2N3O2 — CID 171306583

IUPAC(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1cc(O)cc(O)c1)N1CCNCC1
InChIInChI=1S/C13H17N3O2.2ClH/c14-2-1-13(16-5-3-15-4-6-16)10-7-11(17)9-12(18)8-10;;/h7-9,13,15,17-18H,1,3-6H2;2*1H/t13-;;/m1../s1
InChIKeyNWGUSWMFZLCICJ-FFXKMJQXSA-N
MW320.22 g/mol
LogP1.80
Rot. Bonds3

About (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306583) has the molecular formula C13H19Cl2N3O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306583
Molecular FormulaC13H19Cl2N3O2
Molecular Weight320.22 g/mol
Exact Mass319.09
IUPAC Name(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1cc(O)cc(O)c1)N1CCNCC1
InChIInChI=1S/C13H17N3O2.2ClH/c14-2-1-13(16-5-3-15-4-6-16)10-7-11(17)9-12(18)8-10;;/h7-9,13,15,17-18H,1,3-6H2;2*1H/t13-;;/m1../s1
InChIKeyNWGUSWMFZLCICJ-FFXKMJQXSA-N
XLogP1.80
TPSA79.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306803
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307111
(3S)-3-(3,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305828
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
5-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171168463
5-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,3-diol;hydrochloride
CID 171175199
5-[(1S)-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171273865
(3R)-3-piperazin-1-yl-3-thiophen-3-ylpropanenitrile;dihydrochloride
CID 171307005
5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,3-diol
CID 171189029
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306583) is (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@H](c1cc(O)cc(O)c1)N1CCNCC1.
What is the InChIKey of (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is NWGUSWMFZLCICJ-FFXKMJQXSA-N. The full InChI is InChI=1S/C13H17N3O2.2ClH/c14-2-1-13(16-5-3-15-4-6-16)10-7-11(17)9-12(18)8-10;;/h7-9,13,15,17-18H,1,3-6H2;2*1H/t13-;;/m1../s1.
What are the key properties of (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 320.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).