1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine

C13H19BrN2O — CID 64954711

IUPAC1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine
SMILESCOc1ccc(Br)cc1N1CCNC(C)(C)C1
InChIInChI=1S/C13H19BrN2O/c1-13(2)9-16(7-6-15-13)11-8-10(14)4-5-12(11)17-3/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyMIPROJNAMCINRJ-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.65
Rot. Bonds2

About 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine

1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine (PubChem CID 64954711) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine
PubChem CID64954711
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine
SMILESCOc1ccc(Br)cc1N1CCNC(C)(C)C1
InChIInChI=1S/C13H19BrN2O/c1-13(2)9-16(7-6-15-13)11-8-10(14)4-5-12(11)17-3/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyMIPROJNAMCINRJ-UHFFFAOYSA-N
XLogP2.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine (CID 64954711) is 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine is COc1ccc(Br)cc1N1CCNC(C)(C)C1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine?
The InChIKey is MIPROJNAMCINRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-13(2)9-16(7-6-15-13)11-8-10(14)4-5-12(11)17-3/h4-5,8,15H,6-7,9H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine?
1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine has a molecular weight of 299.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3,3-dimethylpiperazine is sourced from PubChem (CID 64954711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).