5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline

C17H18BrN3 — CID 60915849

IUPAC5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline
SMILESCC(C)(C)n1c(-c2ccc(Br)cc2N)nc2ccccc21
InChIInChI=1S/C17H18BrN3/c1-17(2,3)21-15-7-5-4-6-14(15)20-16(21)12-9-8-11(18)10-13(12)19/h4-10H,19H2,1-3H3
InChIKeyMIVXJONDDYDQMO-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.80
Rot. Bonds1

About 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline

5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline (PubChem CID 60915849) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline
PubChem CID60915849
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline
SMILESCC(C)(C)n1c(-c2ccc(Br)cc2N)nc2ccccc21
InChIInChI=1S/C17H18BrN3/c1-17(2,3)21-15-7-5-4-6-14(15)20-16(21)12-9-8-11(18)10-13(12)19/h4-10H,19H2,1-3H3
InChIKeyMIVXJONDDYDQMO-UHFFFAOYSA-N
XLogP4.80
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline?
The IUPAC name of 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline (CID 60915849) is 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline.
What is the SMILES notation for 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline?
The canonical SMILES for 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline is CC(C)(C)n1c(-c2ccc(Br)cc2N)nc2ccccc21.
What is the InChIKey of 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline?
The InChIKey is MIVXJONDDYDQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-17(2,3)21-15-7-5-4-6-14(15)20-16(21)12-9-8-11(18)10-13(12)19/h4-10H,19H2,1-3H3.
What are the key properties of 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline?
5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline has a molecular weight of 344.26 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-tert-butylbenzimidazol-2-yl)aniline is sourced from PubChem (CID 60915849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).