5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline

C₁₄H₁₈BrN₃ — CID 114011496

About 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline

5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline (PubChem CID 114011496) has the molecular formula C₁₄H₁₈BrN₃ and a molecular weight of 308.22 g/mol. Its IUPAC name is 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline.

Molecular Properties

• Compound Name: 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline
• PubChem CID: 114011496
• Molecular Formula: C₁₄H₁₈BrN₃
• Molecular Weight: 308.22 g/mol
• Exact Mass: 307.07
• IUPAC Name: 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline
• SMILES: Cc1c(N)cc(Br)cc1-c1ncc(C(C)(C)C)[nH]1
• InChI: InChI=1S/C14H18BrN3/c1-8-10(5-9(15)6-11(8)16)13-17-7-12(18-13)14(2,3)4/h5-7H,16H2,1-4H3,(H,17,18)
• InChIKey: ZXOBHYNBCQZJBA-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 54.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.22
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
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 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline?

The IUPAC name of 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline (CID 114011496) is 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline.

What is the SMILES notation for 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline?

The canonical SMILES for 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline is Cc1c(N)cc(Br)cc1-c1ncc(C(C)(C)C)[nH]1.

What is the InChIKey of 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline?

The InChIKey is ZXOBHYNBCQZJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-8-10(5-9(15)6-11(8)16)13-17-7-12(18-13)14(2,3)4/h5-7H,16H2,1-4H3,(H,17,18).

What are the key properties of 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline?

5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline has a molecular weight of 308.22 g/mol, XLogP of 4.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(5-tert-butyl-1H-imidazol-2-yl)-2-methylaniline is sourced from PubChem (CID 114011496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114011496 — identifiers, structure, computed properties (public domain)

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