5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole

C16H23ClN2 — CID 79986564

IUPAC5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole
SMILESCC12CC3CC(C)(C1)CC(c1ncc(CCl)[nH]1)(C3)C2
InChIInChI=1S/C16H23ClN2/c1-14-3-11-4-15(2,8-14)10-16(5-11,9-14)13-18-7-12(6-17)19-13/h7,11H,3-6,8-10H2,1-2H3,(H,18,19)
InChIKeyGHUOBPVKXLYGRK-UHFFFAOYSA-N
MW278.83 g/mol
LogP4.40
Rot. Bonds2

About 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole

5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole (PubChem CID 79986564) has the molecular formula C16H23ClN2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole.

Molecular Properties

Compound Name5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole
PubChem CID79986564
Molecular FormulaC16H23ClN2
Molecular Weight278.83 g/mol
Exact Mass278.15
IUPAC Name5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole
SMILESCC12CC3CC(C)(C1)CC(c1ncc(CCl)[nH]1)(C3)C2
InChIInChI=1S/C16H23ClN2/c1-14-3-11-4-15(2,8-14)10-16(5-11,9-14)13-18-7-12(6-17)19-13/h7,11H,3-6,8-10H2,1-2H3,(H,18,19)
InChIKeyGHUOBPVKXLYGRK-UHFFFAOYSA-N
XLogP4.40
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.83
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole?
The IUPAC name of 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole (CID 79986564) is 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole.
What is the SMILES notation for 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole?
The canonical SMILES for 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole is CC12CC3CC(C)(C1)CC(c1ncc(CCl)[nH]1)(C3)C2.
What is the InChIKey of 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole?
The InChIKey is GHUOBPVKXLYGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2/c1-14-3-11-4-15(2,8-14)10-16(5-11,9-14)13-18-7-12(6-17)19-13/h7,11H,3-6,8-10H2,1-2H3,(H,18,19).
What are the key properties of 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole?
5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole has a molecular weight of 278.83 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(3,5-dimethyl-1-adamantyl)-1H-imidazole is sourced from PubChem (CID 79986564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).