3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde

C12H15BrN2O — CID 11323541

IUPAC3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2Br)CC1
InChIInChI=1S/C12H15BrN2O/c1-14-4-6-15(7-5-14)12-3-2-10(9-16)8-11(12)13/h2-3,8-9H,4-7H2,1H3
InChIKeySBYCBJFPQHUWDY-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.01
Rot. Bonds2

About 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde

3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde (PubChem CID 11323541) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde
PubChem CID11323541
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde
SMILESCN1CCN(c2ccc(C=O)cc2Br)CC1
InChIInChI=1S/C12H15BrN2O/c1-14-4-6-15(7-5-14)12-3-2-10(9-16)8-11(12)13/h2-3,8-9H,4-7H2,1H3
InChIKeySBYCBJFPQHUWDY-UHFFFAOYSA-N
XLogP2.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde 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 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde?
The IUPAC name of 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde (CID 11323541) is 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde.
What is the SMILES notation for 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde?
The canonical SMILES for 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde is CN1CCN(c2ccc(C=O)cc2Br)CC1.
What is the InChIKey of 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde?
The InChIKey is SBYCBJFPQHUWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-14-4-6-15(7-5-14)12-3-2-10(9-16)8-11(12)13/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde?
3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde has a molecular weight of 283.17 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylpiperazin-1-yl)benzaldehyde is sourced from PubChem (CID 11323541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).