4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline

C19H15BrN2 — CID 3577590

IUPAC4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline
SMILESNc1ccc(Br)cc1/C(=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H15BrN2/c20-15-11-12-18(21)17(13-15)19(14-7-3-1-4-8-14)22-16-9-5-2-6-10-16/h1-13H,21H2/b22-19+
InChIKeyJABUATWODHZAHR-ZBJSNUHESA-N
MW351.25 g/mol
LogP5.20
Rot. Bonds3

About 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline

4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline (PubChem CID 3577590) has the molecular formula C19H15BrN2 and a molecular weight of 351.25 g/mol. Its IUPAC name is 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline
PubChem CID3577590
Molecular FormulaC19H15BrN2
Molecular Weight351.25 g/mol
Exact Mass350.04
IUPAC Name4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline
SMILESNc1ccc(Br)cc1/C(=N/c1ccccc1)c1ccccc1
InChIInChI=1S/C19H15BrN2/c20-15-11-12-18(21)17(13-15)19(14-7-3-1-4-8-14)22-16-9-5-2-6-10-16/h1-13H,21H2/b22-19+
InChIKeyJABUATWODHZAHR-ZBJSNUHESA-N
XLogP5.20
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.25
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline?
The IUPAC name of 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline (CID 3577590) is 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline.
What is the SMILES notation for 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline?
The canonical SMILES for 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline is Nc1ccc(Br)cc1/C(=N/c1ccccc1)c1ccccc1.
What is the InChIKey of 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline?
The InChIKey is JABUATWODHZAHR-ZBJSNUHESA-N. The full InChI is InChI=1S/C19H15BrN2/c20-15-11-12-18(21)17(13-15)19(14-7-3-1-4-8-14)22-16-9-5-2-6-10-16/h1-13H,21H2/b22-19+.
What are the key properties of 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline?
4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline has a molecular weight of 351.25 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(C,N-diphenylcarbonimidoyl)aniline is sourced from PubChem (CID 3577590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).