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

C16H26N2 — CID 171062514

IUPAC1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole
SMILESCN1C=CN(C23CC4CC(C)(CC(C)(C4)C2)C3)C1
InChIInChI=1S/C16H26N2/c1-14-6-13-7-15(2,9-14)11-16(8-13,10-14)18-5-4-17(3)12-18/h4-5,13H,6-12H2,1-3H3
InChIKeyOXRFIPAWOHZJOW-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.41
Rot. Bonds1

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

1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole (PubChem CID 171062514) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole
PubChem CID171062514
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole
SMILESCN1C=CN(C23CC4CC(C)(CC(C)(C4)C2)C3)C1
InChIInChI=1S/C16H26N2/c1-14-6-13-7-15(2,9-14)11-16(8-13,10-14)18-5-4-17(3)12-18/h4-5,13H,6-12H2,1-3H3
InChIKeyOXRFIPAWOHZJOW-UHFFFAOYSA-N
XLogP3.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole (CID 171062514) is 1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole is CN1C=CN(C23CC4CC(C)(CC(C)(C4)C2)C3)C1.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole?
The InChIKey is OXRFIPAWOHZJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-14-6-13-7-15(2,9-14)11-16(8-13,10-14)18-5-4-17(3)12-18/h4-5,13H,6-12H2,1-3H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole?
1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole has a molecular weight of 246.40 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-3-methyl-2H-imidazole is sourced from PubChem (CID 171062514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).