2-tert-butyl-3aH-benzimidazole

C11H14N2 — CID 53405530

IUPAC2-tert-butyl-3aH-benzimidazole
SMILESCC(C)(C)C1=NC2C=CC=CC2=N1
InChIInChI=1S/C11H14N2/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h4-8H,1-3H3
InChIKeyCYOGVXHVABNTTJ-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.38
Rot. Bonds

About 2-tert-butyl-3aH-benzimidazole

2-tert-butyl-3aH-benzimidazole (PubChem CID 53405530) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 2-tert-butyl-3aH-benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-3aH-benzimidazole
PubChem CID53405530
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name2-tert-butyl-3aH-benzimidazole
SMILESCC(C)(C)C1=NC2C=CC=CC2=N1
InChIInChI=1S/C11H14N2/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h4-8H,1-3H3
InChIKeyCYOGVXHVABNTTJ-UHFFFAOYSA-N
XLogP2.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-propan-2-yl-3aH-benzimidazole
CID 53400241
2-[6-(3aH-benzimidazol-2-yl)-2-pyridinyl]-3aH-benzimidazole
CID 53422957
1,4-bis(3aH-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 24870562
2-tert-butyl-3aH-indole;2,2-dimethylpropane
CID 167620076
5,10a-dihydro-4aH-benzo[b][1,4]benzodiazepine
CID 173062828
CID 87071669
CID 87071669
2-(3aH-benzimidazol-2-ylsulfinylmethyl)-N,N-dimethylaniline
CID 53423015
2-iodo-7aH-indole
CID 146620139
2-methyl-4aH-cyclohepta[b]pyridin-9-ol
CID 143770507
2-tert-butyl-5-hydroxy-3,5-dihydroindol-4-one
CID 146437699
ethane;2-propan-2-yl-2,7a-dihydro-1H-benzimidazole
CID 177037156
2-chloro-3-methyl-1,8a-dihydroquinoxaline
CID 163808025

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3aH-benzimidazole?
The IUPAC name of 2-tert-butyl-3aH-benzimidazole (CID 53405530) is 2-tert-butyl-3aH-benzimidazole.
What is the SMILES notation for 2-tert-butyl-3aH-benzimidazole?
The canonical SMILES for 2-tert-butyl-3aH-benzimidazole is CC(C)(C)C1=NC2C=CC=CC2=N1.
What is the InChIKey of 2-tert-butyl-3aH-benzimidazole?
The InChIKey is CYOGVXHVABNTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h4-8H,1-3H3.
What are the key properties of 2-tert-butyl-3aH-benzimidazole?
2-tert-butyl-3aH-benzimidazole has a molecular weight of 174.25 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3aH-benzimidazole is sourced from PubChem (CID 53405530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).