1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine

C15H21IN2 — CID 171280724

IUPAC1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1cccc(I)c1)N1CCNCC1
InChIInChI=1S/C15H21IN2/c1-12(2)10-15(18-8-6-17-7-9-18)13-4-3-5-14(16)11-13/h3-5,11,15,17H,1,6-10H2,2H3/t15-/m0/s1
InChIKeyZTBZZZNMMRQPND-HNNXBMFYSA-N
MW356.25 g/mol
LogP3.20
Rot. Bonds4

About 1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine

1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171280724) has the molecular formula C15H21IN2 and a molecular weight of 356.25 g/mol. Its IUPAC name is 1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171280724
Molecular FormulaC15H21IN2
Molecular Weight356.25 g/mol
Exact Mass356.07
IUPAC Name1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1cccc(I)c1)N1CCNCC1
InChIInChI=1S/C15H21IN2/c1-12(2)10-15(18-8-6-17-7-9-18)13-4-3-5-14(16)11-13/h3-5,11,15,17H,1,6-10H2,2H3/t15-/m0/s1
InChIKeyZTBZZZNMMRQPND-HNNXBMFYSA-N
XLogP3.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285967
1-[(1R)-1-(3-methoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171286732
1-[(1R)-1-(3-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285907
1-[(1S)-1-(3-bromophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273339
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]naphthalen-2-ol
CID 171287800
6-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]naphthalen-2-ol
CID 171275172
1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171275793
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine (CID 171280724) is 1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1cccc(I)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is ZTBZZZNMMRQPND-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21IN2/c1-12(2)10-15(18-8-6-17-7-9-18)13-4-3-5-14(16)11-13/h3-5,11,15,17H,1,6-10H2,2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 356.25 g/mol, XLogP of 3.20, 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-iodophenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171280724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).