(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C13H18BrCl2N3 — CID 171306575

IUPAC(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C13H16BrN3.2ClH/c14-12-3-1-11(2-4-12)13(5-6-15)17-9-7-16-8-10-17;;/h1-4,13,16H,5,7-10H2;2*1H/t13-;;/m1../s1
InChIKeyULZGDAMEBAPPAU-FFXKMJQXSA-N
MW367.12 g/mol
LogP3.15
Rot. Bonds3

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

(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306575) has the molecular formula C13H18BrCl2N3 and a molecular weight of 367.12 g/mol. Its IUPAC name is (3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306575
Molecular FormulaC13H18BrCl2N3
Molecular Weight367.12 g/mol
Exact Mass365.01
IUPAC Name(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@H](c1ccc(Br)cc1)N1CCNCC1
InChIInChI=1S/C13H16BrN3.2ClH/c14-12-3-1-11(2-4-12)13(5-6-15)17-9-7-16-8-10-17;;/h1-4,13,16H,5,7-10H2;2*1H/t13-;;/m1../s1
InChIKeyULZGDAMEBAPPAU-FFXKMJQXSA-N
XLogP3.15
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3R)-3-(3,5-dibromophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307111
(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305873
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
(3R)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306792
(3S)-3-(4-bromo-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306047
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
2-(4-bromophenyl)-2-piperazin-1-ylethanamine
CID 82094058
(3R)-3-piperazin-1-yl-3-thiophen-3-ylpropanenitrile;dihydrochloride
CID 171307005
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171306974
1-[(1S)-1-(4-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171163089

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306575) is (3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@H](c1ccc(Br)cc1)N1CCNCC1.
What is the InChIKey of (3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is ULZGDAMEBAPPAU-FFXKMJQXSA-N. The full InChI is InChI=1S/C13H16BrN3.2ClH/c14-12-3-1-11(2-4-12)13(5-6-15)17-9-7-16-8-10-17;;/h1-4,13,16H,5,7-10H2;2*1H/t13-;;/m1../s1.
What are the key properties of (3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 367.12 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).