1-[(1S)-1-(2-iodophenyl)butyl]piperazine

C14H21IN2 — CID 171280679

IUPAC1-[(1S)-1-(2-iodophenyl)butyl]piperazine
SMILESCCC[C@@H](c1ccccc1I)N1CCNCC1
InChIInChI=1S/C14H21IN2/c1-2-5-14(17-10-8-16-9-11-17)12-6-3-4-7-13(12)15/h3-4,6-7,14,16H,2,5,8-11H2,1H3/t14-/m0/s1
InChIKeyUKTHGFPDKCEQJA-AWEZNQCLSA-N
MW344.24 g/mol
LogP3.04
Rot. Bonds4

About 1-[(1S)-1-(2-iodophenyl)butyl]piperazine

1-[(1S)-1-(2-iodophenyl)butyl]piperazine (PubChem CID 171280679) has the molecular formula C14H21IN2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 1-[(1S)-1-(2-iodophenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-iodophenyl)butyl]piperazine
PubChem CID171280679
Molecular FormulaC14H21IN2
Molecular Weight344.24 g/mol
Exact Mass344.07
IUPAC Name1-[(1S)-1-(2-iodophenyl)butyl]piperazine
SMILESCCC[C@@H](c1ccccc1I)N1CCNCC1
InChIInChI=1S/C14H21IN2/c1-2-5-14(17-10-8-16-9-11-17)12-6-3-4-7-13(12)15/h3-4,6-7,14,16H,2,5,8-11H2,1H3/t14-/m0/s1
InChIKeyUKTHGFPDKCEQJA-AWEZNQCLSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-3-fluoro-1-(2-iodophenyl)propyl]piperazine
CID 171172200
1-[(1R)-2-fluoro-1-(2-iodophenyl)ethyl]piperazine
CID 131345100
1-[(1R)-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171286917
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
3-[(1R)-1-piperazin-1-ylbutyl]-1H-indole
CID 171285016
1-[(1R)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine
CID 171177405
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482
1-[(1S)-1-(4-iodophenyl)butyl]piperazine
CID 171276051
1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride
CID 171180808
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-iodophenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-iodophenyl)butyl]piperazine (CID 171280679) is 1-[(1S)-1-(2-iodophenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-iodophenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-iodophenyl)butyl]piperazine is CCC[C@@H](c1ccccc1I)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-iodophenyl)butyl]piperazine?
The InChIKey is UKTHGFPDKCEQJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H21IN2/c1-2-5-14(17-10-8-16-9-11-17)12-6-3-4-7-13(12)15/h3-4,6-7,14,16H,2,5,8-11H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-iodophenyl)butyl]piperazine?
1-[(1S)-1-(2-iodophenyl)butyl]piperazine has a molecular weight of 344.24 g/mol, XLogP of 3.04, 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-iodophenyl)butyl]piperazine is sourced from PubChem (CID 171280679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).