2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole

C16H21BrN2O2 — CID 114528438

IUPAC2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole
SMILESCCCOc1ccc(CBr)c(OCCc2nccn2C)c1
InChIInChI=1S/C16H21BrN2O2/c1-3-9-20-14-5-4-13(12-17)15(11-14)21-10-6-16-18-7-8-19(16)2/h4-5,7-8,11H,3,6,9-10,12H2,1-2H3
InChIKeyHXUCSJJMEXFXKE-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.73
Rot. Bonds8

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

2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole (PubChem CID 114528438) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole
PubChem CID114528438
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole
SMILESCCCOc1ccc(CBr)c(OCCc2nccn2C)c1
InChIInChI=1S/C16H21BrN2O2/c1-3-9-20-14-5-4-13(12-17)15(11-14)21-10-6-16-18-7-8-19(16)2/h4-5,7-8,11H,3,6,9-10,12H2,1-2H3
InChIKeyHXUCSJJMEXFXKE-UHFFFAOYSA-N
XLogP3.73
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(1-methylimidazol-2-yl)ethoxy]phenol
CID 114528497
1-(bromomethyl)-4-propoxy-2-(2-propylsulfonylethoxy)benzene
CID 106726532
(1R)-1-[2-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanol
CID 107720209
N-[[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527116
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
CID 114528456
N-[[3-bromo-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527207
1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]propan-2-amine
CID 114530902
1-[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]propan-2-amine
CID 114527270
[5-methoxy-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]boronic acid
CID 114528534
2-[2-[2-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
CID 114528413
1-(bromomethyl)-2-cyclopentyloxy-4-propoxybenzene
CID 43472484
N-[[5-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 114527230

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole?
The IUPAC name of 2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole (CID 114528438) is 2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole?
The canonical SMILES for 2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole is CCCOc1ccc(CBr)c(OCCc2nccn2C)c1.
What is the InChIKey of 2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole?
The InChIKey is HXUCSJJMEXFXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-3-9-20-14-5-4-13(12-17)15(11-14)21-10-6-16-18-7-8-19(16)2/h4-5,7-8,11H,3,6,9-10,12H2,1-2H3.
What are the key properties of 2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole?
2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole has a molecular weight of 353.26 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(bromomethyl)-5-propoxyphenoxy]ethyl]-1-methylimidazole is sourced from PubChem (CID 114528438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).