[5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol

C16H16BrN3O — CID 81289490

IUPAC[5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol
SMILESCCc1cc(Br)ccc1-n1c(CO)nc2cc(N)ccc21
InChIInChI=1S/C16H16BrN3O/c1-2-10-7-11(17)3-5-14(10)20-15-6-4-12(18)8-13(15)19-16(20)9-21/h3-8,21H,2,9,18H2,1H3
InChIKeyTVYPGNAWQVUYOK-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.42
Rot. Bonds3

About [5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol

[5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol (PubChem CID 81289490) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is [5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol.

Molecular Properties

Compound Name[5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol
PubChem CID81289490
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name[5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol
SMILESCCc1cc(Br)ccc1-n1c(CO)nc2cc(N)ccc21
InChIInChI=1S/C16H16BrN3O/c1-2-10-7-11(17)3-5-14(10)20-15-6-4-12(18)8-13(15)19-16(20)9-21/h3-8,21H,2,9,18H2,1H3
InChIKeyTVYPGNAWQVUYOK-UHFFFAOYSA-N
XLogP3.42
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.42
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-ethylphenyl)benzimidazol-2-yl]methanol?
The IUPAC name of [5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol (CID 81289490) is [5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol.
What is the SMILES notation for [5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol?
The canonical SMILES for [5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol is CCc1cc(Br)ccc1-n1c(CO)nc2cc(N)ccc21.
What is the InChIKey of [5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol?
The InChIKey is TVYPGNAWQVUYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-2-10-7-11(17)3-5-14(10)20-15-6-4-12(18)8-13(15)19-16(20)9-21/h3-8,21H,2,9,18H2,1H3.
What are the key properties of [5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol?
[5-amino-1-(4-bromo-2-ethylphenyl)benzimidazol-2-yl]methanol has a molecular weight of 346.23 g/mol, XLogP of 3.42, 3 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-ethylphenyl)benzimidazol-2-yl]methanol is sourced from PubChem (CID 81289490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).