1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine

C15H21ClN2 — CID 171294005

IUPAC1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1ccc(Cl)cc1C)N1CCNCC1
InChIInChI=1S/C15H21ClN2/c1-3-4-15(18-9-7-17-8-10-18)14-6-5-13(16)11-12(14)2/h3,5-6,11,15,17H,1,4,7-10H2,2H3/t15-/m1/s1
InChIKeyIRBNLOYYMISBDD-OAHLLOKOSA-N
MW264.80 g/mol
LogP3.17
Rot. Bonds4

About 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine

1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine (PubChem CID 171294005) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
PubChem CID171294005
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1ccc(Cl)cc1C)N1CCNCC1
InChIInChI=1S/C15H21ClN2/c1-3-4-15(18-9-7-17-8-10-18)14-6-5-13(16)11-12(14)2/h3,5-6,11,15,17H,1,4,7-10H2,2H3/t15-/m1/s1
InChIKeyIRBNLOYYMISBDD-OAHLLOKOSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.17
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-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine
CID 171281403
4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171282867
1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171295988
1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021
1-[(1R)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine
CID 171169563
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
CID 171275803
1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277022
1-[(1S)-1-(2-bromo-4-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275485

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine (CID 171294005) is 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine is C=CC[C@H](c1ccc(Cl)cc1C)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine?
The InChIKey is IRBNLOYYMISBDD-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-3-4-15(18-9-7-17-8-10-18)14-6-5-13(16)11-12(14)2/h3,5-6,11,15,17H,1,4,7-10H2,2H3/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine?
1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine has a molecular weight of 264.80 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171294005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).