1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine

C15H22BrN3 — CID 84606192

IUPAC1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine
SMILESCc1ccc(N2CCN(C3CCNC3)CC2)cc1Br
InChIInChI=1S/C15H22BrN3/c1-12-2-3-13(10-15(12)16)18-6-8-19(9-7-18)14-4-5-17-11-14/h2-3,10,14,17H,4-9,11H2,1H3
InChIKeyZDGQNKWASLLOMC-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.24
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine

1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine (PubChem CID 84606192) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine
PubChem CID84606192
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine
SMILESCc1ccc(N2CCN(C3CCNC3)CC2)cc1Br
InChIInChI=1S/C15H22BrN3/c1-12-2-3-13(10-15(12)16)18-6-8-19(9-7-18)14-4-5-17-11-14/h2-3,10,14,17H,4-9,11H2,1H3
InChIKeyZDGQNKWASLLOMC-UHFFFAOYSA-N
XLogP2.24
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine (CID 84606192) is 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine is Cc1ccc(N2CCN(C3CCNC3)CC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine?
The InChIKey is ZDGQNKWASLLOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-12-2-3-13(10-15(12)16)18-6-8-19(9-7-18)14-4-5-17-11-14/h2-3,10,14,17H,4-9,11H2,1H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine?
1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine has a molecular weight of 324.27 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperazine is sourced from PubChem (CID 84606192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).