1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine

C15H21ClN2 — CID 77051231

IUPAC1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine
SMILESCc1cccc(N2CCN(CC=CCCl)CC2)c1
InChIInChI=1S/C15H21ClN2/c1-14-5-4-6-15(13-14)18-11-9-17(10-12-18)8-3-2-7-16/h2-6,13H,7-12H2,1H3
InChIKeyVTKBEWZBXCUMKL-UHFFFAOYSA-N
MW264.80 g/mol
LogP2.91
Rot. Bonds4

About 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine

1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine (PubChem CID 77051231) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine
PubChem CID77051231
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine
SMILESCc1cccc(N2CCN(CC=CCCl)CC2)c1
InChIInChI=1S/C15H21ClN2/c1-14-5-4-6-15(13-14)18-11-9-17(10-12-18)8-3-2-7-16/h2-6,13H,7-12H2,1H3
InChIKeyVTKBEWZBXCUMKL-UHFFFAOYSA-N
XLogP2.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorobut-2-enyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 77051345
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
4-[4-(3-chlorophenyl)piperazin-1-yl]but-2-enoic acid
CID 76940624
3-[3-[4-(3-methylphenyl)piperazin-1-yl]prop-1-enyl]-3,4-dihydro-1H-quinolin-2-one
CID 70510730
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-ol
CID 55055417
(2R)-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-2-ol
CID 94183925
1-(3-methylphenyl)piperidine;propane
CID 143942273
N-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 112722053
1-(3-methylphenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 22689612
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
N'-hydroxy-2-[4-(3-methylphenyl)piperazin-1-yl]ethanimidamide
CID 24700218

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine?
The IUPAC name of 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine (CID 77051231) is 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine is Cc1cccc(N2CCN(CC=CCCl)CC2)c1.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine?
The InChIKey is VTKBEWZBXCUMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-14-5-4-6-15(13-14)18-11-9-17(10-12-18)8-3-2-7-16/h2-6,13H,7-12H2,1H3.
What are the key properties of 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine?
1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine has a molecular weight of 264.80 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-4-(3-methylphenyl)piperazine is sourced from PubChem (CID 77051231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).