2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole

C14H22N2 — CID 155403909

IUPAC2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole
SMILESCC(C)N1C(C(C)(C)C)=NC2C=CC=CC21
InChIInChI=1S/C14H22N2/c1-10(2)16-12-9-7-6-8-11(12)15-13(16)14(3,4)5/h6-12H,1-5H3
InChIKeyURBBMESQJWYWCR-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.02
Rot. Bonds1

About 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole

2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole (PubChem CID 155403909) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole.

Molecular Properties

Compound Name2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole
PubChem CID155403909
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole
SMILESCC(C)N1C(C(C)(C)C)=NC2C=CC=CC21
InChIInChI=1S/C14H22N2/c1-10(2)16-12-9-7-6-8-11(12)15-13(16)14(3,4)5/h6-12H,1-5H3
InChIKeyURBBMESQJWYWCR-UHFFFAOYSA-N
XLogP3.02
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole?
The IUPAC name of 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole (CID 155403909) is 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole.
What is the SMILES notation for 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole?
The canonical SMILES for 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole is CC(C)N1C(C(C)(C)C)=NC2C=CC=CC21.
What is the InChIKey of 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole?
The InChIKey is URBBMESQJWYWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-10(2)16-12-9-7-6-8-11(12)15-13(16)14(3,4)5/h6-12H,1-5H3.
What are the key properties of 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole?
2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole has a molecular weight of 218.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-propan-2-yl-3a,7a-dihydrobenzimidazole is sourced from PubChem (CID 155403909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).