1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine

C13H17IN2 — CID 131360304

IUPAC1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cccc(I)c1)N1CCNCC1
InChIInChI=1S/C13H17IN2/c1-2-13(16-8-6-15-7-9-16)11-4-3-5-12(14)10-11/h2-5,10,13,15H,1,6-9H2/t13-/m0/s1
InChIKeyGAFPIMPRTAPRRL-ZDUSSCGKSA-N
MW328.20 g/mol
LogP2.42
Rot. Bonds3

About 1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine

1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine (PubChem CID 131360304) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is 1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine
PubChem CID131360304
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1cccc(I)c1)N1CCNCC1
InChIInChI=1S/C13H17IN2/c1-2-13(16-8-6-15-7-9-16)11-4-3-5-12(14)10-11/h2-5,10,13,15H,1,6-9H2/t13-/m0/s1
InChIKeyGAFPIMPRTAPRRL-ZDUSSCGKSA-N
XLogP2.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 52.42
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-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171286216
3-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171285428
1-[(1R)-1-(3-phenylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171295733
3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171287601
2,6-diiodo-4-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171296483
1-[(1S)-1-(2-fluoro-5-iodophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171284066
1-[(1S)-1-(3-iodophenyl)-3-methylbut-3-enyl]piperazine
CID 171280724
1-[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171215
1-[(1R)-1-(3,5-dichlorophenyl)prop-2-enyl]piperazine
CID 171288389
4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131631160
1-[(1S)-1-(3-chloro-4-fluorophenyl)prop-2-enyl]piperazine
CID 171163445
1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine
CID 171166426

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine (CID 131360304) is 1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine is C=C[C@@H](c1cccc(I)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine?
The InChIKey is GAFPIMPRTAPRRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17IN2/c1-2-13(16-8-6-15-7-9-16)11-4-3-5-12(14)10-11/h2-5,10,13,15H,1,6-9H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine?
1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine has a molecular weight of 328.20 g/mol, XLogP of 2.42, 3 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)prop-2-enyl]piperazine is sourced from PubChem (CID 131360304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).