(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile

C15H20BrN3O2 — CID 171306532

IUPAC(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCOc1cc(Br)c([C@@H](CC#N)N2CCNCC2)cc1OC
InChIInChI=1S/C15H20BrN3O2/c1-20-14-9-11(12(16)10-15(14)21-2)13(3-4-17)19-7-5-18-6-8-19/h9-10,13,18H,3,5-8H2,1-2H3/t13-/m1/s1
InChIKeyNPHQUAMEHAGDFQ-CYBMUJFWSA-N
MW354.25 g/mol
LogP2.33
Rot. Bonds5

About (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306532) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306532
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile
SMILESCOc1cc(Br)c([C@@H](CC#N)N2CCNCC2)cc1OC
InChIInChI=1S/C15H20BrN3O2/c1-20-14-9-11(12(16)10-15(14)21-2)13(3-4-17)19-7-5-18-6-8-19/h9-10,13,18H,3,5-8H2,1-2H3/t13-/m1/s1
InChIKeyNPHQUAMEHAGDFQ-CYBMUJFWSA-N
XLogP2.33
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(2-bromo-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306796
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178365
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162718
1-[(1S)-1-(2-bromo-4,5-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162712
(3S)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305853
(3R)-3-(2,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306598
(3R)-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306811
(3S)-3-(2,4-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305890
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171307198

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile (CID 171306532) is (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile is COc1cc(Br)c([C@@H](CC#N)N2CCNCC2)cc1OC.
What is the InChIKey of (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is NPHQUAMEHAGDFQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-20-14-9-11(12(16)10-15(14)21-2)13(3-4-17)19-7-5-18-6-8-19/h9-10,13,18H,3,5-8H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 354.25 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-bromo-4,5-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).