(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

C15H23Cl2N3 — CID 171306027

IUPAC(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCc1cccc(C)c1[C@H](CC#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21N3.2ClH/c1-12-4-3-5-13(2)15(12)14(6-7-16)18-10-8-17-9-11-18;;/h3-5,14,17H,6,8-11H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyPMFGKAPNJVONSK-UTLKBRERSA-N
MW316.28 g/mol
LogP3.01
Rot. Bonds3

About (3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171306027) has the molecular formula C15H23Cl2N3 and a molecular weight of 316.28 g/mol. Its IUPAC name is (3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171306027
Molecular FormulaC15H23Cl2N3
Molecular Weight316.28 g/mol
Exact Mass315.13
IUPAC Name(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCc1cccc(C)c1[C@H](CC#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21N3.2ClH/c1-12-4-3-5-13(2)15(12)14(6-7-16)18-10-8-17-9-11-18;;/h3-5,14,17H,6,8-11H2,1-2H3;2*1H/t14-;;/m0../s1
InChIKeyPMFGKAPNJVONSK-UTLKBRERSA-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

(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305894
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3R)-3-(6-chloro-2-fluoro-3-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306948
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
1-[(1S)-1-(2,6-dimethylphenyl)-3-fluoropropyl]piperazine
CID 171164269
(3S)-3-(3-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306004
(3S)-3-[2-fluoro-6-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306157
(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305920
(3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride
CID 171305914
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307003

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171306027) is (3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cc1cccc(C)c1[C@H](CC#N)N1CCNCC1.Cl.Cl.
What is the InChIKey of (3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is PMFGKAPNJVONSK-UTLKBRERSA-N. The full InChI is InChI=1S/C15H21N3.2ClH/c1-12-4-3-5-13(2)15(12)14(6-7-16)18-10-8-17-9-11-18;;/h3-5,14,17H,6,8-11H2,1-2H3;2*1H/t14-;;/m0../s1.
What are the key properties of (3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-(2,6-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-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171306027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).