4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde

C14H19BrN2O3 — CID 782045

IUPAC4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde
SMILESCOc1cc(Br)c(CN2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C14H19BrN2O3/c1-19-13-7-11(12(15)8-14(13)20-2)9-16-3-5-17(10-18)6-4-16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyIUVYDSDSJPKUMC-UHFFFAOYSA-N
MW343.22 g/mol
LogP1.74
Rot. Bonds5

About 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde

4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde (PubChem CID 782045) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde
PubChem CID782045
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde
SMILESCOc1cc(Br)c(CN2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C14H19BrN2O3/c1-19-13-7-11(12(15)8-14(13)20-2)9-16-3-5-17(10-18)6-4-16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyIUVYDSDSJPKUMC-UHFFFAOYSA-N
XLogP1.74
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde (CID 782045) is 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde is COc1cc(Br)c(CN2CCN(C=O)CC2)cc1OC.
What is the InChIKey of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde?
The InChIKey is IUVYDSDSJPKUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-19-13-7-11(12(15)8-14(13)20-2)9-16-3-5-17(10-18)6-4-16/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde?
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde has a molecular weight of 343.22 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 782045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).