2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde

C15H16BrN3O — CID 89064813

IUPAC2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde
SMILESCNc1ncc(Br)cc1CN(CC=O)c1ccccc1
InChIInChI=1S/C15H16BrN3O/c1-17-15-12(9-13(16)10-18-15)11-19(7-8-20)14-5-3-2-4-6-14/h2-6,8-10H,7,11H2,1H3,(H,17,18)
InChIKeySLFJNSBDHUAUCE-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.09
Rot. Bonds6

About 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde

2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde (PubChem CID 89064813) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde.

Molecular Properties

Compound Name2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde
PubChem CID89064813
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde
SMILESCNc1ncc(Br)cc1CN(CC=O)c1ccccc1
InChIInChI=1S/C15H16BrN3O/c1-17-15-12(9-13(16)10-18-15)11-19(7-8-20)14-5-3-2-4-6-14/h2-6,8-10H,7,11H2,1H3,(H,17,18)
InChIKeySLFJNSBDHUAUCE-UHFFFAOYSA-N
XLogP3.09
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde 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 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde?
The IUPAC name of 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde (CID 89064813) is 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde.
What is the SMILES notation for 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde?
The canonical SMILES for 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde is CNc1ncc(Br)cc1CN(CC=O)c1ccccc1.
What is the InChIKey of 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde?
The InChIKey is SLFJNSBDHUAUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-17-15-12(9-13(16)10-18-15)11-19(7-8-20)14-5-3-2-4-6-14/h2-6,8-10H,7,11H2,1H3,(H,17,18).
What are the key properties of 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde?
2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde has a molecular weight of 334.22 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[5-bromo-2-(methylamino)-3-pyridinyl]methyl]anilino]acetaldehyde is sourced from PubChem (CID 89064813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).