2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole

C16H21BrN2 — CID 61097781

IUPAC2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole
SMILESCCC(C)C(c1ccccc1)C(Br)Cc1ncc[nH]1
InChIInChI=1S/C16H21BrN2/c1-3-12(2)16(13-7-5-4-6-8-13)14(17)11-15-18-9-10-19-15/h4-10,12,14,16H,3,11H2,1-2H3,(H,18,19)
InChIKeyAVTQODRZRNCUHN-UHFFFAOYSA-N
MW321.26 g/mol
LogP4.55
Rot. Bonds6

About 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole

2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole (PubChem CID 61097781) has the molecular formula C16H21BrN2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole.

Molecular Properties

Compound Name2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole
PubChem CID61097781
Molecular FormulaC16H21BrN2
Molecular Weight321.26 g/mol
Exact Mass320.09
IUPAC Name2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole
SMILESCCC(C)C(c1ccccc1)C(Br)Cc1ncc[nH]1
InChIInChI=1S/C16H21BrN2/c1-3-12(2)16(13-7-5-4-6-8-13)14(17)11-15-18-9-10-19-15/h4-10,12,14,16H,3,11H2,1-2H3,(H,18,19)
InChIKeyAVTQODRZRNCUHN-UHFFFAOYSA-N
XLogP4.55
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 54.55
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

N-ethyl-1-(1H-imidazol-2-yl)-4-methyl-3-phenylhexan-2-amine
CID 43493378
2-(2-bromopropyl)-1H-imidazole
CID 61096377
(1S)-N-[2-(1H-imidazol-2-yl)ethyl]-1-phenylethanamine
CID 167885469
N-[2-(1H-imidazol-2-yl)-1-phenylethyl]propanamide
CID 17498145
2-[2-bromo-2-(4-methylphenyl)ethyl]-1H-imidazole
CID 61096176
1-(1H-imidazol-2-yl)-3-phenylpentan-2-one
CID 43162765
2-(2-bromo-4-methylpentyl)-1H-imidazole
CID 61096577
2-(2-methylpropyl)-1H-imidazole;dihydrochloride
CID 170357804
benzyl ethyl [(2S)-1-(1H-imidazol-2-yl)propan-2-yl] phosphite
CID 11141349
CID 88515081
CID 88515081
2-[2-bromo-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
CID 61096174
2-(1-bromoethoxymethyl)-1H-imidazole
CID 141093842

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole?
The IUPAC name of 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole (CID 61097781) is 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole.
What is the SMILES notation for 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole?
The canonical SMILES for 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole is CCC(C)C(c1ccccc1)C(Br)Cc1ncc[nH]1.
What is the InChIKey of 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole?
The InChIKey is AVTQODRZRNCUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2/c1-3-12(2)16(13-7-5-4-6-8-13)14(17)11-15-18-9-10-19-15/h4-10,12,14,16H,3,11H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole?
2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole has a molecular weight of 321.26 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methyl-3-phenylhexyl)-1H-imidazole is sourced from PubChem (CID 61097781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).