1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine

C22H29BrN2O — CID 170864041

IUPAC1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine
SMILESCc1cc(C)cc(COc2ccc(CCCN3CCNCC3)cc2Br)c1
InChIInChI=1S/C22H29BrN2O/c1-17-12-18(2)14-20(13-17)16-26-22-6-5-19(15-21(22)23)4-3-9-25-10-7-24-8-11-25/h5-6,12-15,24H,3-4,7-11,16H2,1-2H3
InChIKeyBIQXQIPVALLFPF-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.48
Rot. Bonds7

About 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine

1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine (PubChem CID 170864041) has the molecular formula C22H29BrN2O and a molecular weight of 417.39 g/mol. Its IUPAC name is 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine.

Molecular Properties

Compound Name1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine
PubChem CID170864041
Molecular FormulaC22H29BrN2O
Molecular Weight417.39 g/mol
Exact Mass416.15
IUPAC Name1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine
SMILESCc1cc(C)cc(COc2ccc(CCCN3CCNCC3)cc2Br)c1
InChIInChI=1S/C22H29BrN2O/c1-17-12-18(2)14-20(13-17)16-26-22-6-5-19(15-21(22)23)4-3-9-25-10-7-24-8-11-25/h5-6,12-15,24H,3-4,7-11,16H2,1-2H3
InChIKeyBIQXQIPVALLFPF-UHFFFAOYSA-N
XLogP4.48
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-bromo-4-methylphenyl)propyl]piperazine
CID 82308190
1-[3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]propyl]-4-methylpiperazine
CID 170863606
1-[[2-bromo-4-(bromomethyl)phenoxy]methyl]-3,5-dimethylbenzene
CID 63534399
1-[3-(4-ethoxy-3-fluorophenyl)propyl]piperazine
CID 95471785
1-[3-(4-ethoxy-3-propylphenyl)propyl]piperazine
CID 170863848
1-[3-(4-methoxy-3-propoxyphenyl)propyl]piperazine
CID 82160590
1-[3-(2-bromo-4-methylphenyl)propyl]piperazine
CID 82308191
1-[3-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 82116765
5-(3-piperazin-1-ylpropyl)-2-propan-2-yloxyaniline
CID 82071077
1-[3-(4-methoxy-3-propan-2-yloxyphenyl)propyl]piperazine
CID 82160589
1-[2-(4-bromo-3-methylphenyl)ethyl]piperazine
CID 82264462
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]piperazine
CID 95472670

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine?
The IUPAC name of 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine (CID 170864041) is 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine.
What is the SMILES notation for 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine?
The canonical SMILES for 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine is Cc1cc(C)cc(COc2ccc(CCCN3CCNCC3)cc2Br)c1.
What is the InChIKey of 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine?
The InChIKey is BIQXQIPVALLFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O/c1-17-12-18(2)14-20(13-17)16-26-22-6-5-19(15-21(22)23)4-3-9-25-10-7-24-8-11-25/h5-6,12-15,24H,3-4,7-11,16H2,1-2H3.
What are the key properties of 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine?
1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine has a molecular weight of 417.39 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-bromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]propyl]piperazine is sourced from PubChem (CID 170864041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).