2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole

C14H17BrN2 — CID 62539146

IUPAC2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole
SMILESCc1ccc(CC(Br)Cc2ncc[nH]2)cc1C
InChIInChI=1S/C14H17BrN2/c1-10-3-4-12(7-11(10)2)8-13(15)9-14-16-5-6-17-14/h3-7,13H,8-9H2,1-2H3,(H,16,17)
InChIKeyXOEGWFNYALHFOW-UHFFFAOYSA-N
MW293.21 g/mol
LogP3.58
Rot. Bonds4

About 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole

2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole (PubChem CID 62539146) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole.

Molecular Properties

Compound Name2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole
PubChem CID62539146
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole
SMILESCc1ccc(CC(Br)Cc2ncc[nH]2)cc1C
InChIInChI=1S/C14H17BrN2/c1-10-3-4-12(7-11(10)2)8-13(15)9-14-16-5-6-17-14/h3-7,13H,8-9H2,1-2H3,(H,16,17)
InChIKeyXOEGWFNYALHFOW-UHFFFAOYSA-N
XLogP3.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
CID 61096174
2-[2-bromo-2-(3-fluoro-4-methylphenyl)ethyl]-1H-imidazole
CID 61096376
1-(3,4-dimethylphenyl)-2-(1H-imidazol-2-yl)ethanol
CID 61083210
4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735
2-[2-bromo-2-(3-methylthiophen-2-yl)ethyl]-1H-imidazole
CID 61098789
2-(2-bromopropyl)-1H-imidazole
CID 61096377
4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426
2-[3-(3,4-dimethylphenyl)prop-2-enyl]-1H-imidazole
CID 70614315
1-(2,5-dimethylphenyl)-3-(1H-imidazol-2-yl)-N-methylpropan-2-amine
CID 62538180
2-[2-bromo-2-(2,4,5-trimethylfuran-3-yl)ethyl]-1H-imidazole
CID 65152733
1-(2,5-dimethylphenyl)-2-(1H-imidazol-2-yl)ethanol
CID 61082230
2-[2-bromo-2-(3,5-dichlorophenyl)ethyl]-1H-imidazole
CID 61096584

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole?
The IUPAC name of 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole (CID 62539146) is 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole.
What is the SMILES notation for 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole?
The canonical SMILES for 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole is Cc1ccc(CC(Br)Cc2ncc[nH]2)cc1C.
What is the InChIKey of 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole?
The InChIKey is XOEGWFNYALHFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2/c1-10-3-4-12(7-11(10)2)8-13(15)9-14-16-5-6-17-14/h3-7,13H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole?
2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole has a molecular weight of 293.21 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-3-(3,4-dimethylphenyl)propyl]-1H-imidazole is sourced from PubChem (CID 62539146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).