(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile

C13H15Cl2N3 — CID 171305748

IUPAC(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1c(Cl)cccc1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2N3/c14-10-2-1-3-11(15)13(10)12(4-5-16)18-8-6-17-7-9-18/h1-3,12,17H,4,6-9H2/t12-/m0/s1
InChIKeyUFKKNNPYNCNKBN-LBPRGKRZSA-N
MW284.19 g/mol
LogP2.85
Rot. Bonds3

About (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile

(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 171305748) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID171305748
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC Name(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC[C@@H](c1c(Cl)cccc1Cl)N1CCNCC1
InChIInChI=1S/C13H15Cl2N3/c14-10-2-1-3-11(15)13(10)12(4-5-16)18-8-6-17-7-9-18/h1-3,12,17H,4,6-9H2/t12-/m0/s1
InChIKeyUFKKNNPYNCNKBN-LBPRGKRZSA-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

(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
(3S)-3-(3-chloro-2-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306208
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306955
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305894
1-[(1S)-1-(2,6-dichlorophenyl)-3-fluoropropyl]piperazine
CID 171162697
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
(3R)-3-(4-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307018
(3R)-3-(2,4-dichloro-6-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307173
1-[(1R)-2-cyclopropyl-1-(2,6-dichlorophenyl)ethyl]piperazine
CID 171284986
(3R)-3-(2-hydroxynaphthalen-1-yl)-3-piperazin-1-ylpropanenitrile
CID 171307061

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile (CID 171305748) is (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile is N#CC[C@@H](c1c(Cl)cccc1Cl)N1CCNCC1.
What is the InChIKey of (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is UFKKNNPYNCNKBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15Cl2N3/c14-10-2-1-3-11(15)13(10)12(4-5-16)18-8-6-17-7-9-18/h1-3,12,17H,4,6-9H2/t12-/m0/s1.
What are the key properties of (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile?
(3S)-3-(2,6-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 (3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 171305748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).