1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine

C15H20Cl2N2 — CID 171275793

IUPAC1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C15H20Cl2N2/c1-11(2)7-15(19-5-3-18-4-6-19)12-8-13(16)10-14(17)9-12/h8-10,15,18H,1,3-7H2,2H3/t15-/m0/s1
InChIKeyVOQNHJQAXSUIJG-HNNXBMFYSA-N
MW299.25 g/mol
LogP3.91
Rot. Bonds4

About 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine

1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171275793) has the molecular formula C15H20Cl2N2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171275793
Molecular FormulaC15H20Cl2N2
Molecular Weight299.25 g/mol
Exact Mass298.10
IUPAC Name1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCNCC1
InChIInChI=1S/C15H20Cl2N2/c1-11(2)7-15(19-5-3-18-4-6-19)12-8-13(16)10-14(17)9-12/h8-10,15,18H,1,3-7H2,2H3/t15-/m0/s1
InChIKeyVOQNHJQAXSUIJG-HNNXBMFYSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.91
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-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
CID 171280724
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171275617
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279192
1-[(1S)-1-(3,5-dichlorophenyl)pentyl]piperazine
CID 171308919
1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273339

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine (CID 171275793) is 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is VOQNHJQAXSUIJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20Cl2N2/c1-11(2)7-15(19-5-3-18-4-6-19)12-8-13(16)10-14(17)9-12/h8-10,15,18H,1,3-7H2,2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 299.25 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171275793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).