4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole

C15H24N2 — CID 155649365

IUPAC4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)(C)C1=C(C(C)(C)C)C2N=CNC2C=C1
InChIInChI=1S/C15H24N2/c1-14(2,3)10-7-8-11-13(17-9-16-11)12(10)15(4,5)6/h7-9,11,13H,1-6H3,(H,16,17)
InChIKeyKSBPGDZRMSHLJY-UHFFFAOYSA-N
MW232.37 g/mol
LogP3.31
Rot. Bonds

About 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole

4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole (PubChem CID 155649365) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

Compound Name4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
PubChem CID155649365
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole
SMILESCC(C)(C)C1=C(C(C)(C)C)C2N=CNC2C=C1
InChIInChI=1S/C15H24N2/c1-14(2,3)10-7-8-11-13(17-9-16-11)12(10)15(4,5)6/h7-9,11,13H,1-6H3,(H,16,17)
InChIKeyKSBPGDZRMSHLJY-UHFFFAOYSA-N
XLogP3.31
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 91281240
4-fluoro-7-(2-fluoroethyl)-6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 91281241
6-tert-butyl-3a,7a-dihydro-1H-benzimidazole
CID 59224397
5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-4,5-dihydro-1H-imidazole
CID 66659577
6-methyl-3a,7a-dihydro-1H-benzimidazole
CID 70333893
1-cyclohexyl-N-[[4-(6-methyl-3a,7a-dihydro-1H-benzimidazol-5-yl)cyclohexa-1,5-dien-1-yl]methyl]methanamine
CID 71132274
1-(3,3-Dimethylbutyl)-4-methyl-3a,7a-dihydrobenzimidazole
CID 71289167
6-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 89093625
6-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 89319387
4-ethyl-3a,7a-dihydro-1H-benzimidazole
CID 91578376
5-methyl-3a,4-dihydro-1H-benzimidazole
CID 138535071
7-methyl-3a,4-dihydro-1H-benzimidazole
CID 146551465

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
The IUPAC name of 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole (CID 155649365) is 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole.
What is the SMILES notation for 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
The canonical SMILES for 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole is CC(C)(C)C1=C(C(C)(C)C)C2N=CNC2C=C1.
What is the InChIKey of 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
The InChIKey is KSBPGDZRMSHLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-14(2,3)10-7-8-11-13(17-9-16-11)12(10)15(4,5)6/h7-9,11,13H,1-6H3,(H,16,17).
What are the key properties of 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole?
4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole has a molecular weight of 232.37 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 155649365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).