4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide

C15H12BrN3O — CID 107796910

IUPAC4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2cc(Br)ccc2C#N)ccc1N
InChIInChI=1S/C15H12BrN3O/c1-9-6-10(3-5-13(9)18)15(20)19-14-7-12(16)4-2-11(14)8-17/h2-7H,18H2,1H3,(H,19,20)
InChIKeyBYIZIQZNYLAJTK-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.46
Rot. Bonds2

About 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide

4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide (PubChem CID 107796910) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide
PubChem CID107796910
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2cc(Br)ccc2C#N)ccc1N
InChIInChI=1S/C15H12BrN3O/c1-9-6-10(3-5-13(9)18)15(20)19-14-7-12(16)4-2-11(14)8-17/h2-7H,18H2,1H3,(H,19,20)
InChIKeyBYIZIQZNYLAJTK-UHFFFAOYSA-N
XLogP3.46
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.46
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

4-amino-N-(5-bromo-2-cyanophenyl)-3-chlorobenzamide
CID 107796977
4-amino-N-(5-bromo-2-cyanophenyl)-3-fluorobenzamide
CID 107796954
3-amino-4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 107796982
4-bromo-N-(5-bromo-2-cyanophenyl)benzamide
CID 104880230
N-(5-bromo-2-cyanophenyl)-3-methoxy-4-methylbenzamide
CID 104880206
3-amino-N-(5-bromo-2-cyanophenyl)-5-fluoro-4-methylbenzamide
CID 107796900
4-amino-N-(5-bromo-2-fluorophenyl)-3-methylbenzamide
CID 43555167
N-(4-bromo-2-cyanophenyl)-4-hydroxy-3-methylbenzamide
CID 107675930
N-(5-bromo-2-cyanophenyl)-4-methylsulfanylbenzamide
CID 104880146
2-amino-N-(5-bromo-2-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 107798285
4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide
CID 104783168
N-(5-bromo-2-cyanophenyl)-3-hydroxybenzamide
CID 107798309

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide?
The IUPAC name of 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide (CID 107796910) is 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide?
The canonical SMILES for 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide is Cc1cc(C(=O)Nc2cc(Br)ccc2C#N)ccc1N.
What is the InChIKey of 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide?
The InChIKey is BYIZIQZNYLAJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-9-6-10(3-5-13(9)18)15(20)19-14-7-12(16)4-2-11(14)8-17/h2-7H,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide?
4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide has a molecular weight of 330.19 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide is sourced from PubChem (CID 107796910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).