1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine

C18H23BrN2 — CID 161139081

IUPAC1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine
SMILESCc1ccc(Br)cc1.Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H16N2.C7H7Br/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;1-6-2-4-7(8)5-3-6/h2-5,12H,6-9H2,1H3;2-5H,1H3
InChIKeyUNEOQDMLTXCQPO-UHFFFAOYSA-N
MW347.30 g/mol
LogP4.16
Rot. Bonds1

About 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine

1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine (PubChem CID 161139081) has the molecular formula C18H23BrN2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine
PubChem CID161139081
Molecular FormulaC18H23BrN2
Molecular Weight347.30 g/mol
Exact Mass346.10
IUPAC Name1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine
SMILESCc1ccc(Br)cc1.Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C11H16N2.C7H7Br/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;1-6-2-4-7(8)5-3-6/h2-5,12H,6-9H2,1H3;2-5H,1H3
InChIKeyUNEOQDMLTXCQPO-UHFFFAOYSA-N
XLogP4.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine?
The IUPAC name of 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine (CID 161139081) is 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine?
The canonical SMILES for 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine is Cc1ccc(Br)cc1.Cc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine?
The InChIKey is UNEOQDMLTXCQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.C7H7Br/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;1-6-2-4-7(8)5-3-6/h2-5,12H,6-9H2,1H3;2-5H,1H3.
What are the key properties of 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine?
1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine has a molecular weight of 347.30 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methylbenzene;1-(4-methylphenyl)piperazine is sourced from PubChem (CID 161139081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).