2-(3-bromo-3-phenylpropyl)-1-methylimidazole

C13H15BrN2 — CID 64509692

IUPAC2-(3-bromo-3-phenylpropyl)-1-methylimidazole
SMILESCn1ccnc1CCC(Br)c1ccccc1
InChIInChI=1S/C13H15BrN2/c1-16-10-9-15-13(16)8-7-12(14)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3
InChIKeyNYMKKTKMKRULCJ-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.49
Rot. Bonds4

About 2-(3-bromo-3-phenylpropyl)-1-methylimidazole

2-(3-bromo-3-phenylpropyl)-1-methylimidazole (PubChem CID 64509692) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-(3-bromo-3-phenylpropyl)-1-methylimidazole.

Molecular Properties

Compound Name2-(3-bromo-3-phenylpropyl)-1-methylimidazole
PubChem CID64509692
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name2-(3-bromo-3-phenylpropyl)-1-methylimidazole
SMILESCn1ccnc1CCC(Br)c1ccccc1
InChIInChI=1S/C13H15BrN2/c1-16-10-9-15-13(16)8-7-12(14)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3
InChIKeyNYMKKTKMKRULCJ-UHFFFAOYSA-N
XLogP3.49
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylimidazol-2-yl)-1-phenylpropan-1-amine
CID 64503955
N-methyl-5-(1-methylimidazol-2-yl)-1-phenylpentan-1-amine
CID 114532132
1-methyl-2-(3-methylbutyl)imidazole
CID 68983412
[4-(1-methylimidazol-2-yl)-1-phenylsulfanylbutan-2-yl]hydrazine
CID 105228177
2-methyl-4-(1-methylimidazol-2-yl)-1-phenylbutan-1-one
CID 114528615
2-(4-bromopentyl)-1-methylimidazole
CID 79761341
N-(2-methoxyethyl)-4-(1-methylimidazol-2-yl)-2-phenylbutan-1-amine
CID 114531489
3-(3-bromo-3-phenylpropyl)-1-methylpyrazole
CID 82877004
4-(1-methylimidazol-2-yl)-1-phenyl-N-propylbutan-1-amine
CID 79761932
2-(5-bromohexyl)-1-methylimidazole
CID 114532192
3-(1-methylimidazol-2-yl)-1-pyridin-4-ylpropan-1-ol
CID 114529061
1-(2-methoxyphenyl)-N-methyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114529894

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-3-phenylpropyl)-1-methylimidazole?
The IUPAC name of 2-(3-bromo-3-phenylpropyl)-1-methylimidazole (CID 64509692) is 2-(3-bromo-3-phenylpropyl)-1-methylimidazole.
What is the SMILES notation for 2-(3-bromo-3-phenylpropyl)-1-methylimidazole?
The canonical SMILES for 2-(3-bromo-3-phenylpropyl)-1-methylimidazole is Cn1ccnc1CCC(Br)c1ccccc1.
What is the InChIKey of 2-(3-bromo-3-phenylpropyl)-1-methylimidazole?
The InChIKey is NYMKKTKMKRULCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-16-10-9-15-13(16)8-7-12(14)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3.
What are the key properties of 2-(3-bromo-3-phenylpropyl)-1-methylimidazole?
2-(3-bromo-3-phenylpropyl)-1-methylimidazole has a molecular weight of 279.18 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-3-phenylpropyl)-1-methylimidazole is sourced from PubChem (CID 64509692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).