3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline

C14H12BrN3O — CID 63747420

IUPAC3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline
SMILESNc1cccc(OCc2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C14H12BrN3O/c15-9-4-5-12-13(6-9)18-14(17-12)8-19-11-3-1-2-10(16)7-11/h1-7H,8,16H2,(H,17,18)
InChIKeyBFFBRMIZENGXDJ-UHFFFAOYSA-N
MW318.17 g/mol
LogP3.49
Rot. Bonds3

About 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline

3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline (PubChem CID 63747420) has the molecular formula C14H12BrN3O and a molecular weight of 318.17 g/mol. Its IUPAC name is 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline.

Molecular Properties

Compound Name3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline
PubChem CID63747420
Molecular FormulaC14H12BrN3O
Molecular Weight318.17 g/mol
Exact Mass317.02
IUPAC Name3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline
SMILESNc1cccc(OCc2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C14H12BrN3O/c15-9-4-5-12-13(6-9)18-14(17-12)8-19-11-3-1-2-10(16)7-11/h1-7H,8,16H2,(H,17,18)
InChIKeyBFFBRMIZENGXDJ-UHFFFAOYSA-N
XLogP3.49
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 53.49
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 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline?
The IUPAC name of 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline (CID 63747420) is 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline.
What is the SMILES notation for 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline?
The canonical SMILES for 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline is Nc1cccc(OCc2nc3ccc(Br)cc3[nH]2)c1.
What is the InChIKey of 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline?
The InChIKey is BFFBRMIZENGXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O/c15-9-4-5-12-13(6-9)18-14(17-12)8-19-11-3-1-2-10(16)7-11/h1-7H,8,16H2,(H,17,18).
What are the key properties of 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline?
3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline has a molecular weight of 318.17 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-1H-benzimidazol-2-yl)methoxy]aniline is sourced from PubChem (CID 63747420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).