N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine

C29H39BrN4 — CID 58296369

About N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine

N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine (PubChem CID 58296369) has the molecular formula C29H39BrN4 and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine
• PubChem CID: 58296369
• Molecular Formula: C29H39BrN4
• Molecular Weight: 523.56 g/mol
• Exact Mass: 522.24
• IUPAC Name: N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine
• SMILES: CCc1c(CBr)c(CC)c(CNc2cc(C)cc(C)n2)c(CC)c1CNc1cc(C)cc(C)n1
• InChI: InChI=1S/C29H39BrN4/c1-8-22-25(15-30)23(9-2)27(17-32-29-14-19(5)12-21(7)34-29)24(10-3)26(22)16-31-28-13-18(4)11-20(6)33-28/h11-14H,8-10,15-17H2,1-7H3,(H,31,33)(H,32,34)
• InChIKey: JOPZIBCTNRAMOJ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 49.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine?

The IUPAC name of N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine (CID 58296369) is N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine.

What is the SMILES notation for N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine?

The canonical SMILES for N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine is CCc1c(CBr)c(CC)c(CNc2cc(C)cc(C)n2)c(CC)c1CNc1cc(C)cc(C)n1.

What is the InChIKey of N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine?

The InChIKey is JOPZIBCTNRAMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BrN4/c1-8-22-25(15-30)23(9-2)27(17-32-29-14-19(5)12-21(7)34-29)24(10-3)26(22)16-31-28-13-18(4)11-20(6)33-28/h11-14H,8-10,15-17H2,1-7H3,(H,31,33)(H,32,34).

What are the key properties of N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine?

N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine has a molecular weight of 523.56 g/mol, XLogP of 7.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(bromomethyl)-5-[[(4,6-dimethyl-2-pyridinyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-4,6-dimethylpyridin-2-amine is sourced from PubChem (CID 58296369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).