1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine

C16H25BrN2 — CID 107579910

IUPAC1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine
SMILESCc1cc(N2CCNC(C(C)(C)C)C2)cc(C)c1Br
InChIInChI=1S/C16H25BrN2/c1-11-8-13(9-12(2)15(11)17)19-7-6-18-14(10-19)16(3,4)5/h8-9,14,18H,6-7,10H2,1-5H3
InChIKeySRVMYDKBUODZBP-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.89
Rot. Bonds1

About 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine

1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine (PubChem CID 107579910) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine
PubChem CID107579910
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine
SMILESCc1cc(N2CCNC(C(C)(C)C)C2)cc(C)c1Br
InChIInChI=1S/C16H25BrN2/c1-11-8-13(9-12(2)15(11)17)19-7-6-18-14(10-19)16(3,4)5/h8-9,14,18H,6-7,10H2,1-5H3
InChIKeySRVMYDKBUODZBP-UHFFFAOYSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine (CID 107579910) is 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine is Cc1cc(N2CCNC(C(C)(C)C)C2)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine?
The InChIKey is SRVMYDKBUODZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-11-8-13(9-12(2)15(11)17)19-7-6-18-14(10-19)16(3,4)5/h8-9,14,18H,6-7,10H2,1-5H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine?
1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine has a molecular weight of 325.29 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-3-tert-butylpiperazine is sourced from PubChem (CID 107579910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).