1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole

C15H25BrN2 — CID 65010047

IUPAC1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole
SMILESCC(C)c1nccn1CC1(CBr)CCCCCC1
InChIInChI=1S/C15H25BrN2/c1-13(2)14-17-9-10-18(14)12-15(11-16)7-5-3-4-6-8-15/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyPAYICIXEETXXPC-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.74
Rot. Bonds4

About 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole

1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole (PubChem CID 65010047) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole
PubChem CID65010047
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole
SMILESCC(C)c1nccn1CC1(CBr)CCCCCC1
InChIInChI=1S/C15H25BrN2/c1-13(2)14-17-9-10-18(14)12-15(11-16)7-5-3-4-6-8-15/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyPAYICIXEETXXPC-UHFFFAOYSA-N
XLogP4.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole?
The IUPAC name of 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole (CID 65010047) is 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole.
What is the SMILES notation for 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole?
The canonical SMILES for 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole is CC(C)c1nccn1CC1(CBr)CCCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole?
The InChIKey is PAYICIXEETXXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-13(2)14-17-9-10-18(14)12-15(11-16)7-5-3-4-6-8-15/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole?
1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole has a molecular weight of 313.28 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cycloheptyl]methyl]-2-propan-2-ylimidazole is sourced from PubChem (CID 65010047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).