2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine

C14H12BrN3O — CID 83950843

IUPAC2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine
SMILESCOc1ccc(Br)cc1-c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H12BrN3O/c1-19-13-5-2-8(15)6-10(13)14-17-11-4-3-9(16)7-12(11)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyNZSTVBRIVRKWJQ-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.58
Rot. Bonds2

About 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine

2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine (PubChem CID 83950843) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine
PubChem CID83950843
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine
SMILESCOc1ccc(Br)cc1-c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H12BrN3O/c1-19-13-5-2-8(15)6-10(13)14-17-11-4-3-9(16)7-12(11)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyNZSTVBRIVRKWJQ-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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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine (CID 83950843) is 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine is COc1ccc(Br)cc1-c1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine?
The InChIKey is NZSTVBRIVRKWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c1-19-13-5-2-8(15)6-10(13)14-17-11-4-3-9(16)7-12(11)18-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine?
2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine 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 2-(5-bromo-2-methoxyphenyl)-3H-benzimidazol-5-amine is sourced from PubChem (CID 83950843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).