4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde

C13H17BrN2O3 — CID 783275

IUPAC4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde
SMILESCOc1cc(Br)cc(CN2CCN(C=O)CC2)c1O
InChIInChI=1S/C13H17BrN2O3/c1-19-12-7-11(14)6-10(13(12)18)8-15-2-4-16(9-17)5-3-15/h6-7,9,18H,2-5,8H2,1H3
InChIKeySGZZNFAROUUEIP-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.44
Rot. Bonds4

About 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde

4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde (PubChem CID 783275) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde
PubChem CID783275
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde
SMILESCOc1cc(Br)cc(CN2CCN(C=O)CC2)c1O
InChIInChI=1S/C13H17BrN2O3/c1-19-12-7-11(14)6-10(13(12)18)8-15-2-4-16(9-17)5-3-15/h6-7,9,18H,2-5,8H2,1H3
InChIKeySGZZNFAROUUEIP-UHFFFAOYSA-N
XLogP1.44
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde (CID 783275) is 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde is COc1cc(Br)cc(CN2CCN(C=O)CC2)c1O.
What is the InChIKey of 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde?
The InChIKey is SGZZNFAROUUEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-19-12-7-11(14)6-10(13(12)18)8-15-2-4-16(9-17)5-3-15/h6-7,9,18H,2-5,8H2,1H3.
What are the key properties of 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde?
4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde has a molecular weight of 329.19 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 783275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).