(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C15H23Cl2N3 — CID 171305864

IUPAC(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCc1ccc([C@H](CC#N)N2CCNCC2)cc1C.Cl.Cl
InChIInChI=1S/C15H21N3.2ClH/c1-12-3-4-14(11-13(12)2)15(5-6-16)18-9-7-17-8-10-18;;/h3-4,11,15,17H,5,7-10H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyAHCTZWUBCKJXHF-CKUXDGONSA-N
MW316.28 g/mol
LogP3.01
Rot. Bonds3

About (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305864) has the molecular formula C15H23Cl2N3 and a molecular weight of 316.28 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305864
Molecular FormulaC15H23Cl2N3
Molecular Weight316.28 g/mol
Exact Mass315.13
IUPAC Name(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCc1ccc([C@H](CC#N)N2CCNCC2)cc1C.Cl.Cl
InChIInChI=1S/C15H21N3.2ClH/c1-12-3-4-14(11-13(12)2)15(5-6-16)18-9-7-17-8-10-18;;/h3-4,11,15,17H,5,7-10H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyAHCTZWUBCKJXHF-CKUXDGONSA-N
XLogP3.01
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(3,4-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181724
(3R)-3-(4-hydroxy-3,5-dimethylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306803
(3R)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306832
(2S)-2-(3,4-dimethylphenyl)-2-piperazin-1-ylethanol
CID 171182918
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
CID 95467094
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015
5-[(1R)-2-cyano-1-piperazin-1-ylethyl]-2-fluorobenzonitrile;dihydrochloride
CID 171307021
(3S)-3-(3-chloro-4-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305945
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305864) is (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cc1ccc([C@H](CC#N)N2CCNCC2)cc1C.Cl.Cl.
What is the InChIKey of (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is AHCTZWUBCKJXHF-CKUXDGONSA-N. The full InChI is InChI=1S/C15H21N3.2ClH/c1-12-3-4-14(11-13(12)2)15(5-6-16)18-9-7-17-8-10-18;;/h3-4,11,15,17H,5,7-10H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 316.28 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).