1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride

C13H19Cl3N2 — CID 171286216

IUPAC1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@H](c1cccc(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17ClN2.2ClH/c1-2-13(16-8-6-15-7-9-16)11-4-3-5-12(14)10-11;;/h2-5,10,13,15H,1,6-9H2;2*1H/t13-;;/m1../s1
InChIKeyJETKDRHKNCQONH-FFXKMJQXSA-N
MW309.67 g/mol
LogP3.32
Rot. Bonds3

About 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride

1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 171286216) has the molecular formula C13H19Cl3N2 and a molecular weight of 309.67 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID171286216
Molecular FormulaC13H19Cl3N2
Molecular Weight309.67 g/mol
Exact Mass308.06
IUPAC Name1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@H](c1cccc(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H17ClN2.2ClH/c1-2-13(16-8-6-15-7-9-16)11-4-3-5-12(14)10-11;;/h2-5,10,13,15H,1,6-9H2;2*1H/t13-;;/m1../s1
InChIKeyJETKDRHKNCQONH-FFXKMJQXSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(3,5-dichlorophenyl)prop-2-enyl]piperazine
CID 171288389
3-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171285428
1-[(1R)-1-(3-phenylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171295733
1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine
CID 131360304
3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171287601
1-[(1S)-1-(3-chloro-4-fluorophenyl)prop-2-enyl]piperazine
CID 171163445
1-[(1R)-1-(3-bromo-4-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171289468
1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine
CID 171166426
1-[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171215
1-[(1R)-1-(3-chlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171286243
1-[(1S)-1-(4-chloro-3-nitrophenyl)prop-2-enyl]piperazine
CID 171278348
1-[(1R)-1-(2-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171294072

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride (CID 171286216) is 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride is C=C[C@H](c1cccc(Cl)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is JETKDRHKNCQONH-FFXKMJQXSA-N. The full InChI is InChI=1S/C13H17ClN2.2ClH/c1-2-13(16-8-6-15-7-9-16)11-4-3-5-12(14)10-11;;/h2-5,10,13,15H,1,6-9H2;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 309.67 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171286216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).