3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline

C15H14BrN3 — CID 82947637

IUPAC3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline
SMILESCc1cc(C)c2nc(-c3cc(N)cc(Br)c3)[nH]c2c1
InChIInChI=1S/C15H14BrN3/c1-8-3-9(2)14-13(4-8)18-15(19-14)10-5-11(16)7-12(17)6-10/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyFCVWLMIGTJGYTG-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.19
Rot. Bonds1

About 3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline

3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline (PubChem CID 82947637) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline
PubChem CID82947637
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline
SMILESCc1cc(C)c2nc(-c3cc(N)cc(Br)c3)[nH]c2c1
InChIInChI=1S/C15H14BrN3/c1-8-3-9(2)14-13(4-8)18-15(19-14)10-5-11(16)7-12(17)6-10/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyFCVWLMIGTJGYTG-UHFFFAOYSA-N
XLogP4.19
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline (CID 82947637) is 3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline is Cc1cc(C)c2nc(-c3cc(N)cc(Br)c3)[nH]c2c1.
What is the InChIKey of 3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline?
The InChIKey is FCVWLMIGTJGYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-8-3-9(2)14-13(4-8)18-15(19-14)10-5-11(16)7-12(17)6-10/h3-7H,17H2,1-2H3,(H,18,19).
What are the key properties of 3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline?
3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline has a molecular weight of 316.20 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4,6-dimethyl-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 82947637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).