1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine

C13H18BrIN2 — CID 114262418

IUPAC1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine
SMILESCCC1(C)CN(c2ccc(I)c(Br)c2)CCN1
InChIInChI=1S/C13H18BrIN2/c1-3-13(2)9-17(7-6-16-13)10-4-5-12(15)11(14)8-10/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyQWLOWZKIGYZMQN-UHFFFAOYSA-N
MW409.11 g/mol
LogP3.63
Rot. Bonds2

About 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine

1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine (PubChem CID 114262418) has the molecular formula C13H18BrIN2 and a molecular weight of 409.11 g/mol. Its IUPAC name is 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine
PubChem CID114262418
Molecular FormulaC13H18BrIN2
Molecular Weight409.11 g/mol
Exact Mass407.97
IUPAC Name1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine
SMILESCCC1(C)CN(c2ccc(I)c(Br)c2)CCN1
InChIInChI=1S/C13H18BrIN2/c1-3-13(2)9-17(7-6-16-13)10-4-5-12(15)11(14)8-10/h4-5,8,16H,3,6-7,9H2,1-2H3
InChIKeyQWLOWZKIGYZMQN-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.11
LogP ≤ 53.63
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-(3,4-dimethylphenyl)-3-ethyl-3-methylpiperazine
CID 64926797
3-ethyl-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 64926311
1-(3-bromo-2-methylphenyl)-3-ethyl-3-methylpiperazine
CID 107639895
3-ethyl-3-methyl-1-naphthalen-2-yl-1,4-diazepane
CID 64949149
1-(2-bromo-4-fluorophenyl)-3-ethyl-3-methylpiperazine
CID 64924108
1-(2-bromo-5-chlorophenyl)-3-ethyl-3-methylpiperazine
CID 81272053
3-ethyl-1-(3-fluoro-4-methylphenyl)-3-methyl-1,4-diazepane
CID 64943895
1-(3-bromo-4-iodophenyl)-3-propylpiperazine
CID 114262416
3-ethyl-3-methyl-1-(3-methylsulfanylphenyl)-1,4-diazepane
CID 64943561
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-3-methyl-1,4-diazepane
CID 64943675
1-(4-chloro-3-methoxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107623388
1-(5-bromo-2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 102855217

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine?
The IUPAC name of 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine (CID 114262418) is 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine?
The canonical SMILES for 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine is CCC1(C)CN(c2ccc(I)c(Br)c2)CCN1.
What is the InChIKey of 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine?
The InChIKey is QWLOWZKIGYZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrIN2/c1-3-13(2)9-17(7-6-16-13)10-4-5-12(15)11(14)8-10/h4-5,8,16H,3,6-7,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine?
1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine has a molecular weight of 409.11 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-iodophenyl)-3-ethyl-3-methylpiperazine is sourced from PubChem (CID 114262418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).