3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole

C13H22N2 — CID 21479339

IUPAC3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCCCCCCN1CNC2C=CC=CC21
InChIInChI=1S/C13H22N2/c1-2-3-4-7-10-15-11-14-12-8-5-6-9-13(12)15/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3
InChIKeyGBQQDVGNTKHWQO-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.29
Rot. Bonds5

About 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole

3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole (PubChem CID 21479339) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole
PubChem CID21479339
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCCCCCCN1CNC2C=CC=CC21
InChIInChI=1S/C13H22N2/c1-2-3-4-7-10-15-11-14-12-8-5-6-9-13(12)15/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3
InChIKeyGBQQDVGNTKHWQO-UHFFFAOYSA-N
XLogP2.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole?
The IUPAC name of 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole (CID 21479339) is 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole?
The canonical SMILES for 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole is CCCCCCN1CNC2C=CC=CC21.
What is the InChIKey of 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole?
The InChIKey is GBQQDVGNTKHWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-2-3-4-7-10-15-11-14-12-8-5-6-9-13(12)15/h5-6,8-9,12-14H,2-4,7,10-11H2,1H3.
What are the key properties of 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole?
3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole has a molecular weight of 206.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,2,3a,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 21479339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).