1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine

C17H27BrN2O — CID 64831547

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine
SMILESCCC1CNC(C(C)C)CN1Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-5-14-9-19-16(12(2)3)11-20(14)10-13-6-7-17(21-4)15(18)8-13/h6-8,12,14,16,19H,5,9-11H2,1-4H3
InChIKeyJSNYWKOCBDQMQG-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.67
Rot. Bonds5

About 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine

1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine (PubChem CID 64831547) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine
PubChem CID64831547
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine
SMILESCCC1CNC(C(C)C)CN1Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-5-14-9-19-16(12(2)3)11-20(14)10-13-6-7-17(21-4)15(18)8-13/h6-8,12,14,16,19H,5,9-11H2,1-4H3
InChIKeyJSNYWKOCBDQMQG-UHFFFAOYSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.67
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-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine (CID 64831547) is 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine is CCC1CNC(C(C)C)CN1Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine?
The InChIKey is JSNYWKOCBDQMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-5-14-9-19-16(12(2)3)11-20(14)10-13-6-7-17(21-4)15(18)8-13/h6-8,12,14,16,19H,5,9-11H2,1-4H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine?
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine has a molecular weight of 355.32 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethyl-5-propan-2-ylpiperazine is sourced from PubChem (CID 64831547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).