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

C11H18N2 — CID 21479123

IUPAC3-butyl-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCCCCN1CNC2C=CC=CC21
InChIInChI=1S/C11H18N2/c1-2-3-8-13-9-12-10-6-4-5-7-11(10)13/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyUEOYPPGLMVREGP-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.51
Rot. Bonds3

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

3-butyl-1,2,3a,7a-tetrahydrobenzimidazole (PubChem CID 21479123) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole.

Molecular Properties

Compound Name3-butyl-1,2,3a,7a-tetrahydrobenzimidazole
PubChem CID21479123
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-butyl-1,2,3a,7a-tetrahydrobenzimidazole
SMILESCCCCN1CNC2C=CC=CC21
InChIInChI=1S/C11H18N2/c1-2-3-8-13-9-12-10-6-4-5-7-11(10)13/h4-7,10-12H,2-3,8-9H2,1H3
InChIKeyUEOYPPGLMVREGP-UHFFFAOYSA-N
XLogP1.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole?
The IUPAC name of 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole (CID 21479123) is 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole.
What is the SMILES notation for 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole?
The canonical SMILES for 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole is CCCCN1CNC2C=CC=CC21.
What is the InChIKey of 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole?
The InChIKey is UEOYPPGLMVREGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-2-3-8-13-9-12-10-6-4-5-7-11(10)13/h4-7,10-12H,2-3,8-9H2,1H3.
What are the key properties of 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole?
3-butyl-1,2,3a,7a-tetrahydrobenzimidazole has a molecular weight of 178.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,2,3a,7a-tetrahydrobenzimidazole is sourced from PubChem (CID 21479123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).