4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline

C16H14BrN3 — CID 116877778

IUPAC4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline
SMILESCc1ccc(Br)cc1-c1cnc(-c2ccc(N)cc2)[nH]1
InChIInChI=1S/C16H14BrN3/c1-10-2-5-12(17)8-14(10)15-9-19-16(20-15)11-3-6-13(18)7-4-11/h2-9H,18H2,1H3,(H,19,20)
InChIKeyFXIQGBCPRMJGJP-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.40
Rot. Bonds2

About 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline

4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline (PubChem CID 116877778) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline
PubChem CID116877778
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline
SMILESCc1ccc(Br)cc1-c1cnc(-c2ccc(N)cc2)[nH]1
InChIInChI=1S/C16H14BrN3/c1-10-2-5-12(17)8-14(10)15-9-19-16(20-15)11-3-6-13(18)7-4-11/h2-9H,18H2,1H3,(H,19,20)
InChIKeyFXIQGBCPRMJGJP-UHFFFAOYSA-N
XLogP4.40
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline?
The IUPAC name of 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline (CID 116877778) is 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline.
What is the SMILES notation for 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline?
The canonical SMILES for 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline is Cc1ccc(Br)cc1-c1cnc(-c2ccc(N)cc2)[nH]1.
What is the InChIKey of 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline?
The InChIKey is FXIQGBCPRMJGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c1-10-2-5-12(17)8-14(10)15-9-19-16(20-15)11-3-6-13(18)7-4-11/h2-9H,18H2,1H3,(H,19,20).
What are the key properties of 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline?
4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline has a molecular weight of 328.21 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]aniline is sourced from PubChem (CID 116877778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).