4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline

C14H12BrN3O — CID 107209077

IUPAC4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline
SMILESCOc1cc(N)ccc1-c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C14H12BrN3O/c1-19-13-7-9(16)3-4-10(13)14-17-11-5-2-8(15)6-12(11)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyRXUCTOPPZHARRF-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.58
Rot. Bonds2

About 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline

4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline (PubChem CID 107209077) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline.

Molecular Properties

Compound Name4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline
PubChem CID107209077
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline
SMILESCOc1cc(N)ccc1-c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C14H12BrN3O/c1-19-13-7-9(16)3-4-10(13)14-17-11-5-2-8(15)6-12(11)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyRXUCTOPPZHARRF-UHFFFAOYSA-N
XLogP3.58
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine
CID 83950843
2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-amine
CID 43629943
6-bromo-2-(5-chloro-2-methoxyphenyl)-1H-benzimidazole
CID 64722322
2-(5-bromo-2-iodophenyl)-3H-benzimidazol-5-amine
CID 114033353
6-bromo-2-(2-fluoro-4-methoxyphenyl)-1H-benzimidazole
CID 102883699
6-bromo-2-(2,4-dibromophenyl)-1H-benzimidazole
CID 107939488
6-bromo-2-(2-bromo-5-methoxyphenyl)-1H-benzimidazole
CID 64724147
2-(6-bromo-1H-benzimidazol-2-yl)-4,5-difluoroaniline
CID 62866966
6-bromo-2-(3-methoxy-4-methylphenyl)-1H-benzimidazole
CID 64723120
6-bromo-2-(2,4-dimethylphenyl)-1H-benzimidazole
CID 64723329
6-bromo-2-(2-methylphenyl)-1H-benzimidazole
CID 64723328
2-(4-bromo-2-methoxyphenyl)-1H-imidazo[4,5-b]pyridine
CID 113296104

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline?
The IUPAC name of 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline (CID 107209077) is 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline.
What is the SMILES notation for 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline?
The canonical SMILES for 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline is COc1cc(N)ccc1-c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline?
The InChIKey is RXUCTOPPZHARRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-19-13-7-9(16)3-4-10(13)14-17-11-5-2-8(15)6-12(11)18-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline?
4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline has a molecular weight of 318.17 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-1H-benzimidazol-2-yl)-3-methoxyaniline is sourced from PubChem (CID 107209077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).