N-(2-bromo-4-methylphenyl)azepan-4-amine

C₁₃H₁₉BrN₂ — CID 103980363

About N-(2-bromo-4-methylphenyl)azepan-4-amine

N-(2-bromo-4-methylphenyl)azepan-4-amine (PubChem CID 103980363) has the molecular formula C₁₃H₁₉BrN₂ and a molecular weight of 283.21 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)azepan-4-amine.

Molecular Properties

• Compound Name: N-(2-bromo-4-methylphenyl)azepan-4-amine
• PubChem CID: 103980363
• Molecular Formula: C₁₃H₁₉BrN₂
• Molecular Weight: 283.21 g/mol
• Exact Mass: 282.07
• IUPAC Name: N-(2-bromo-4-methylphenyl)azepan-4-amine
• SMILES: Cc1ccc(NC2CCCNCC2)c(Br)c1
• InChI: InChI=1S/C13H19BrN2/c1-10-4-5-13(12(14)9-10)16-11-3-2-7-15-8-6-11/h4-5,9,11,15-16H,2-3,6-8H2,1H3
• InChIKey: FYTDWACLAXASAR-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.21
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)azepan-4-amine?

The IUPAC name of N-(2-bromo-4-methylphenyl)azepan-4-amine (CID 103980363) is N-(2-bromo-4-methylphenyl)azepan-4-amine.

What is the SMILES notation for N-(2-bromo-4-methylphenyl)azepan-4-amine?

The canonical SMILES for N-(2-bromo-4-methylphenyl)azepan-4-amine is Cc1ccc(NC2CCCNCC2)c(Br)c1.

What is the InChIKey of N-(2-bromo-4-methylphenyl)azepan-4-amine?

The InChIKey is FYTDWACLAXASAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-10-4-5-13(12(14)9-10)16-11-3-2-7-15-8-6-11/h4-5,9,11,15-16H,2-3,6-8H2,1H3.

What are the key properties of N-(2-bromo-4-methylphenyl)azepan-4-amine?

N-(2-bromo-4-methylphenyl)azepan-4-amine has a molecular weight of 283.21 g/mol, XLogP of 3.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-methylphenyl)azepan-4-amine is sourced from PubChem (CID 103980363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103980363 — identifiers, structure, computed properties (public domain)

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