2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole

C13H15BrN2 — CID 174230206

IUPAC2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole
SMILESCCn1c(C)cnc1-c1cccc(CBr)c1
InChIInChI=1S/C13H15BrN2/c1-3-16-10(2)9-15-13(16)12-6-4-5-11(7-12)8-14/h4-7,9H,3,8H2,1-2H3
InChIKeyXYIKSRBEKVLTCW-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.77
Rot. Bonds3

About 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole

2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole (PubChem CID 174230206) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole.

Molecular Properties

Compound Name2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole
PubChem CID174230206
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole
SMILESCCn1c(C)cnc1-c1cccc(CBr)c1
InChIInChI=1S/C13H15BrN2/c1-3-16-10(2)9-15-13(16)12-6-4-5-11(7-12)8-14/h4-7,9H,3,8H2,1-2H3
InChIKeyXYIKSRBEKVLTCW-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.77
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

1H-Imidazole, 2-methyl-1-(phenylmethyl)-
CID 83699
1-benzyl-5-phenyl-1H-imidazole
CID 10444038
1-methyl-5-(2-naphthyl)-1H-imidazole
CID 11550235
4-Methyl-2-phenyl-1H-imidazole
CID 70012
1-Methyl-5-phenyl-imidazol-2-amine
CID 1132927
1-Methyl-5-phenyl-1H-imidazole
CID 3746343
5-phenyl-2-undecan-6-yl-1H-imidazole
CID 9944114
5-[(Imidazol-1-yl)methyl]-7,8-dihydroquinoline
CID 10774864
Pyridine, 3-(1-methyl-1H-imidazol-4-yl)-
CID 11344157
1-(4-Cyanobenzyl)-5-methyl-1H-imidazole
CID 14231155
1-(4-Fluorobenzyl)-5-phenyl-1H-imidazole
CID 45103808
1-(4-Bromobenzyl)-5-phenyl-1H-imidazole
CID 45103810

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole?
The IUPAC name of 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole (CID 174230206) is 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole.
What is the SMILES notation for 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole?
The canonical SMILES for 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole is CCn1c(C)cnc1-c1cccc(CBr)c1.
What is the InChIKey of 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole?
The InChIKey is XYIKSRBEKVLTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-3-16-10(2)9-15-13(16)12-6-4-5-11(7-12)8-14/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole?
2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole has a molecular weight of 279.18 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)phenyl]-1-ethyl-5-methylimidazole is sourced from PubChem (CID 174230206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).