1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole

C17H26N2 — CID 68613412

IUPAC1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESC1=NC2CCCCC2N1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N2/c1-2-4-16-15(3-1)18-11-19(16)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-16H,1-10H2
InChIKeySNAFPTFLMSMRBN-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.61
Rot. Bonds1

About 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole

1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole (PubChem CID 68613412) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole.

Molecular Properties

Compound Name1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole
PubChem CID68613412
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole
SMILESC1=NC2CCCCC2N1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26N2/c1-2-4-16-15(3-1)18-11-19(16)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-16H,1-10H2
InChIKeySNAFPTFLMSMRBN-UHFFFAOYSA-N
XLogP3.61
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The IUPAC name of 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole (CID 68613412) is 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole.
What is the SMILES notation for 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The canonical SMILES for 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole is C1=NC2CCCCC2N1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole?
The InChIKey is SNAFPTFLMSMRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-2-4-16-15(3-1)18-11-19(16)17-8-12-5-13(9-17)7-14(6-12)10-17/h11-16H,1-10H2.
What are the key properties of 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole?
1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole has a molecular weight of 258.41 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole is sourced from PubChem (CID 68613412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).