1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine

C16H16BrN3 — CID 65499671

IUPAC1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine
SMILESCc1cc(Br)cc(C)c1-n1c(C)nc2cc(N)ccc21
InChIInChI=1S/C16H16BrN3/c1-9-6-12(17)7-10(2)16(9)20-11(3)19-14-8-13(18)4-5-15(14)20/h4-8H,18H2,1-3H3
InChIKeyXJTSELGLEWEGKP-UHFFFAOYSA-N
MW330.23 g/mol
LogP4.30
Rot. Bonds1

About 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine

1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine (PubChem CID 65499671) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine
PubChem CID65499671
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine
SMILESCc1cc(Br)cc(C)c1-n1c(C)nc2cc(N)ccc21
InChIInChI=1S/C16H16BrN3/c1-9-6-12(17)7-10(2)16(9)20-11(3)19-14-8-13(18)4-5-15(14)20/h4-8H,18H2,1-3H3
InChIKeyXJTSELGLEWEGKP-UHFFFAOYSA-N
XLogP4.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.30
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 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine (CID 65499671) is 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine is Cc1cc(Br)cc(C)c1-n1c(C)nc2cc(N)ccc21.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine?
The InChIKey is XJTSELGLEWEGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-9-6-12(17)7-10(2)16(9)20-11(3)19-14-8-13(18)4-5-15(14)20/h4-8H,18H2,1-3H3.
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine?
1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine has a molecular weight of 330.23 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-2-methylbenzimidazol-5-amine is sourced from PubChem (CID 65499671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).