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

C12H20N2 — CID 21479174

IUPAC3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCCCCCN1CNC2C=CC=CC21
InChIInChI=1S/C12H20N2/c1-2-3-6-9-14-10-13-11-7-4-5-8-12(11)14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3
InChIKeyCQWPAQOVCLOHIP-UHFFFAOYSA-N
MW192.31 g/mol
LogP1.90
Rot. Bonds4

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

3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole (PubChem CID 21479174) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole
PubChem CID21479174
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCCCCCN1CNC2C=CC=CC21
InChIInChI=1S/C12H20N2/c1-2-3-6-9-14-10-13-11-7-4-5-8-12(11)14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3
InChIKeyCQWPAQOVCLOHIP-UHFFFAOYSA-N
XLogP1.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 51.90
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-pentyl-1,2,3a,7a-tetrahydrobenzimidazole?
The IUPAC name of 3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole (CID 21479174) is 3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole?
The canonical SMILES for 3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole is CCCCCN1CNC2C=CC=CC21.
What is the InChIKey of 3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole?
The InChIKey is CQWPAQOVCLOHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-2-3-6-9-14-10-13-11-7-4-5-8-12(11)14/h4-5,7-8,11-13H,2-3,6,9-10H2,1H3.
What are the key properties of 3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole?
3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole has a molecular weight of 192.31 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-1,2,3a,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 21479174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).