4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide

C15H12BrN3O2 — CID 104783168

IUPAC4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Br)cc2C#N)ccc1N
InChIInChI=1S/C15H12BrN3O2/c1-21-14-7-9(2-4-12(14)18)15(20)19-13-5-3-11(16)6-10(13)8-17/h2-7H,18H2,1H3,(H,19,20)
InChIKeyXLQIJAJATAZYNE-UHFFFAOYSA-N
MW346.18 g/mol
LogP3.16
Rot. Bonds3

About 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide

4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide (PubChem CID 104783168) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide
PubChem CID104783168
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Br)cc2C#N)ccc1N
InChIInChI=1S/C15H12BrN3O2/c1-21-14-7-9(2-4-12(14)18)15(20)19-13-5-3-11(16)6-10(13)8-17/h2-7H,18H2,1H3,(H,19,20)
InChIKeyXLQIJAJATAZYNE-UHFFFAOYSA-N
XLogP3.16
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-bromophenyl)-3,4-dimethoxybenzamide
CID 29008332
N-(4-bromo-2-cyanophenyl)-4-cyanobenzamide
CID 81498291
4-amino-N-(4-cyano-2-methoxyphenyl)-3-methylbenzamide
CID 104847820
N-(5-bromo-2-cyanophenyl)-3-methoxy-4-methylbenzamide
CID 104880206
4-amino-N-(5-bromo-2-cyanophenyl)-3-methylbenzamide
CID 107796910
N-(4-bromo-2-cyanophenyl)-4-hydroxy-3-methylbenzamide
CID 107675930
2-amino-N-(4-bromo-2-cyanophenyl)pyridine-4-carboxamide
CID 82704028
N-(4-amino-2-cyanophenyl)-4-bromobenzamide
CID 43549008
1-(4-bromo-2-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 82695331
3-amino-N-(2-cyanophenyl)-4-methoxybenzamide
CID 16788313
N-(2-amino-4-cyanophenyl)-4-fluoro-3-methoxybenzamide
CID 81287674
4-amino-N-(4-bromo-2,6-dimethylphenyl)-3-methoxybenzamide
CID 104782360

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide?
The IUPAC name of 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide (CID 104783168) is 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide.
What is the SMILES notation for 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide?
The canonical SMILES for 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide is COc1cc(C(=O)Nc2ccc(Br)cc2C#N)ccc1N.
What is the InChIKey of 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide?
The InChIKey is XLQIJAJATAZYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c1-21-14-7-9(2-4-12(14)18)15(20)19-13-5-3-11(16)6-10(13)8-17/h2-7H,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide?
4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide has a molecular weight of 346.18 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-bromo-2-cyanophenyl)-3-methoxybenzamide is sourced from PubChem (CID 104783168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).