1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine

C16H24N2 — CID 171275803

IUPAC1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cccc(C)c1C)N1CCNCC1
InChIInChI=1S/C16H24N2/c1-4-6-16(18-11-9-17-10-12-18)15-8-5-7-13(2)14(15)3/h4-5,7-8,16-17H,1,6,9-12H2,2-3H3/t16-/m0/s1
InChIKeyAJBHPHNAAPESQP-INIZCTEOSA-N
MW244.38 g/mol
LogP2.83
Rot. Bonds4

About 1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine

1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine (PubChem CID 171275803) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
PubChem CID171275803
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cccc(C)c1C)N1CCNCC1
InChIInChI=1S/C16H24N2/c1-4-6-16(18-11-9-17-10-12-18)15-8-5-7-13(2)14(15)3/h4-5,7-8,16-17H,1,6,9-12H2,2-3H3/t16-/m0/s1
InChIKeyAJBHPHNAAPESQP-INIZCTEOSA-N
XLogP2.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.83
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-(2,3-dimethylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181800
1-[(1R)-1-(2,3-dimethylphenyl)propyl]piperazine
CID 96660511
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
1-[(1R)-1-(2,3-dimethylphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171169153
1-[(1R)-1-(2,3-dimethylphenyl)pentyl]piperazine
CID 171307626
1-[(1S)-1-(2,3-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164319
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1R)-1-(2,3-dimethylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171288426
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine
CID 171282356
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277288

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine (CID 171275803) is 1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine is C=CC[C@@H](c1cccc(C)c1C)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine?
The InChIKey is AJBHPHNAAPESQP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2/c1-4-6-16(18-11-9-17-10-12-18)15-8-5-7-13(2)14(15)3/h4-5,7-8,16-17H,1,6,9-12H2,2-3H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine?
1-[(1S)-1-(2,3-dimethylphenyl)but-3-enyl]piperazine has a molecular weight of 244.38 g/mol, XLogP of 2.83, 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-dimethylphenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171275803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).