(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile

C13H15Cl2N3 — CID 171306644

IUPAC(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H15Cl2N3/c14-11-2-1-10(9-12(11)15)13(3-4-16)18-7-5-17-6-8-18/h1-2,9,13,17H,3,5-8H2/t13-/m1/s1
InChIKeyVGCABKJRIZIGHF-CYBMUJFWSA-N
MW284.19 g/mol
LogP2.85
Rot. Bonds3

About (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile

(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171306644) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171306644
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC Name(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H15Cl2N3/c14-11-2-1-10(9-12(11)15)13(3-4-16)18-7-5-17-6-8-18/h1-2,9,13,17H,3,5-8H2/t13-/m1/s1
InChIKeyVGCABKJRIZIGHF-CYBMUJFWSA-N
XLogP2.85
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306897
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
(3R)-3-(3,5-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306693
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
(3R)-3-(2-chloro-5-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306788
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189504
(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307003
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile (CID 171306644) is (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1.
What is the InChIKey of (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is VGCABKJRIZIGHF-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15Cl2N3/c14-11-2-1-10(9-12(11)15)13(3-4-16)18-7-5-17-6-8-18/h1-2,9,13,17H,3,5-8H2/t13-/m1/s1.
What are the key properties of (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 284.19 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171306644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).