1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride

C14H20Cl4N2 — CID 171277288

IUPAC1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cccc(Cl)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18Cl2N2.2ClH/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(15)14(11)16;;/h2-3,5-6,13,17H,1,4,7-10H2;2*1H/t13-;;/m0../s1
InChIKeyATCHNSOSTWYSOD-GXKRWWSZSA-N
MW358.14 g/mol
LogP4.36
Rot. Bonds4

About 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171277288) has the molecular formula C14H20Cl4N2 and a molecular weight of 358.14 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171277288
Molecular FormulaC14H20Cl4N2
Molecular Weight358.14 g/mol
Exact Mass356.04
IUPAC Name1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cccc(Cl)c1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18Cl2N2.2ClH/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(15)14(11)16;;/h2-3,5-6,13,17H,1,4,7-10H2;2*1H/t13-;;/m0../s1
InChIKeyATCHNSOSTWYSOD-GXKRWWSZSA-N
XLogP4.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 54.36
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-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171290078
1-[(1R)-1-(2,3-dichlorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171277286
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1S)-1-(2-chloro-3-pyridinyl)but-3-enyl]piperazine;dihydrochloride
CID 171273130
1-[(1R)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303637
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
CID 171275803
1-[(1R)-1-(2,3-dichlorophenyl)-4-methylpentyl]piperazine
CID 171310901
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277022
1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309076

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171277288) is 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1cccc(Cl)c1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is ATCHNSOSTWYSOD-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H18Cl2N2.2ClH/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(15)14(11)16;;/h2-3,5-6,13,17H,1,4,7-10H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 358.14 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).