5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine

C25H32BrN3 — CID 123543516

IUPAC5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
SMILESCC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3cc(Br)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H32BrN3/c1-16(2)18-6-9-20(10-7-18)27-24-28-22-13-19(26)8-11-23(22)29(24)21-12-17(3)14-25(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28)
InChIKeyWTIAUMVIOTWYMF-UHFFFAOYSA-N
MW454.46 g/mol
LogP8.05
Rot. Bonds4

About 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine

5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine (PubChem CID 123543516) has the molecular formula C25H32BrN3 and a molecular weight of 454.46 g/mol. Its IUPAC name is 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
PubChem CID123543516
Molecular FormulaC25H32BrN3
Molecular Weight454.46 g/mol
Exact Mass453.18
IUPAC Name5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine
SMILESCC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3cc(Br)ccc32)CC(C)(C)C1
InChIInChI=1S/C25H32BrN3/c1-16(2)18-6-9-20(10-7-18)27-24-28-22-13-19(26)8-11-23(22)29(24)21-12-17(3)14-25(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28)
InChIKeyWTIAUMVIOTWYMF-UHFFFAOYSA-N
XLogP8.05
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The IUPAC name of 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine (CID 123543516) is 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine.
What is the SMILES notation for 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The canonical SMILES for 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine is CC1CC(n2c(Nc3ccc(C(C)C)cc3)nc3cc(Br)ccc32)CC(C)(C)C1.
What is the InChIKey of 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
The InChIKey is WTIAUMVIOTWYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrN3/c1-16(2)18-6-9-20(10-7-18)27-24-28-22-13-19(26)8-11-23(22)29(24)21-12-17(3)14-25(4,5)15-21/h6-11,13,16-17,21H,12,14-15H2,1-5H3,(H,27,28).
What are the key properties of 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine?
5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine has a molecular weight of 454.46 g/mol, XLogP of 8.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-propan-2-ylphenyl)-1-(3,3,5-trimethylcyclohexyl)benzimidazol-2-amine is sourced from PubChem (CID 123543516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).