2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline

C₁₃H₁₉BrN₂ — CID 115557165

About 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline

2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline (PubChem CID 115557165) has the molecular formula C₁₃H₁₉BrN₂ and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline.

Molecular Properties

• Compound Name: 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline
• PubChem CID: 115557165
• Molecular Formula: C₁₃H₁₉BrN₂
• Molecular Weight: 283.21 g/mol
• Exact Mass: 282.07
• IUPAC Name: 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline
• SMILES: CN(Cc1ccc(Br)c(N)c1)CC1CCC1
• InChI: InChI=1S/C13H19BrN2/c1-16(8-10-3-2-4-10)9-11-5-6-12(14)13(15)7-11/h5-7,10H,2-4,8-9,15H2,1H3
• InChIKey: YTOOIPRDRYOPKF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.21
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline?

The IUPAC name of 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline (CID 115557165) is 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline.

What is the SMILES notation for 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline?

The canonical SMILES for 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline is CN(Cc1ccc(Br)c(N)c1)CC1CCC1.

What is the InChIKey of 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline?

The InChIKey is YTOOIPRDRYOPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-16(8-10-3-2-4-10)9-11-5-6-12(14)13(15)7-11/h5-7,10H,2-4,8-9,15H2,1H3.

What are the key properties of 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline?

2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline has a molecular weight of 283.21 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-5-[[cyclobutylmethyl(methyl)amino]methyl]aniline is sourced from PubChem (CID 115557165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 115557165 — identifiers, structure, computed properties (public domain)

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