1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine

C14H21BrN2O — CID 82858776

IUPAC1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine
SMILESCOc1cc(Br)cc(N2CCNC(C(C)C)C2)c1
InChIInChI=1S/C14H21BrN2O/c1-10(2)14-9-17(5-4-16-14)12-6-11(15)7-13(8-12)18-3/h6-8,10,14,16H,4-5,9H2,1-3H3
InChIKeyADPYYUOXVMZFPJ-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.89
Rot. Bonds3

About 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine

1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine (PubChem CID 82858776) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine
PubChem CID82858776
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine
SMILESCOc1cc(Br)cc(N2CCNC(C(C)C)C2)c1
InChIInChI=1S/C14H21BrN2O/c1-10(2)14-9-17(5-4-16-14)12-6-11(15)7-13(8-12)18-3/h6-8,10,14,16H,4-5,9H2,1-3H3
InChIKeyADPYYUOXVMZFPJ-UHFFFAOYSA-N
XLogP2.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine?
The IUPAC name of 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine (CID 82858776) is 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine.
What is the SMILES notation for 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine?
The canonical SMILES for 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine is COc1cc(Br)cc(N2CCNC(C(C)C)C2)c1.
What is the InChIKey of 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine?
The InChIKey is ADPYYUOXVMZFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10(2)14-9-17(5-4-16-14)12-6-11(15)7-13(8-12)18-3/h6-8,10,14,16H,4-5,9H2,1-3H3.
What are the key properties of 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine?
1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine has a molecular weight of 313.24 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methoxyphenyl)-3-propan-2-ylpiperazine is sourced from PubChem (CID 82858776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).