[5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol

C16H16BrN3O — CID 65499669

IUPAC[5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol
SMILESCc1cc(Br)cc(C)c1-n1c(CO)nc2cc(N)ccc21
InChIInChI=1S/C16H16BrN3O/c1-9-5-11(17)6-10(2)16(9)20-14-4-3-12(18)7-13(14)19-15(20)8-21/h3-7,21H,8,18H2,1-2H3
InChIKeyDHXYTOAUDSNYCS-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.48
Rot. Bonds2

About [5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol

[5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol (PubChem CID 65499669) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is [5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol.

Molecular Properties

Compound Name[5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol
PubChem CID65499669
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name[5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol
SMILESCc1cc(Br)cc(C)c1-n1c(CO)nc2cc(N)ccc21
InChIInChI=1S/C16H16BrN3O/c1-9-5-11(17)6-10(2)16(9)20-14-4-3-12(18)7-13(14)19-15(20)8-21/h3-7,21H,8,18H2,1-2H3
InChIKeyDHXYTOAUDSNYCS-UHFFFAOYSA-N
XLogP3.48
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol?
The IUPAC name of [5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol (CID 65499669) is [5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol.
What is the SMILES notation for [5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol?
The canonical SMILES for [5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol is Cc1cc(Br)cc(C)c1-n1c(CO)nc2cc(N)ccc21.
What is the InChIKey of [5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol?
The InChIKey is DHXYTOAUDSNYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-9-5-11(17)6-10(2)16(9)20-14-4-3-12(18)7-13(14)19-15(20)8-21/h3-7,21H,8,18H2,1-2H3.
What are the key properties of [5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol?
[5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol has a molecular weight of 346.23 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(4-bromo-2,6-dimethylphenyl)benzimidazol-2-yl]methanol is sourced from PubChem (CID 65499669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).