4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline

C13H9BrCl2N2 — CID 20512996

IUPAC4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline
SMILESNc1cc(Cl)c(/N=C/c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C13H9BrCl2N2/c14-9-3-1-2-8(4-9)7-18-13-11(15)5-10(17)6-12(13)16/h1-7H,17H2/b18-7+
InChIKeyVGCYCMGZUMSBRK-CNHKJKLMSA-N
MW344.04 g/mol
LogP5.09
Rot. Bonds2

About 4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline

4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline (PubChem CID 20512996) has the molecular formula C13H9BrCl2N2 and a molecular weight of 344.04 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline
PubChem CID20512996
Molecular FormulaC13H9BrCl2N2
Molecular Weight344.04 g/mol
Exact Mass341.93
IUPAC Name4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline
SMILESNc1cc(Cl)c(/N=C/c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C13H9BrCl2N2/c14-9-3-1-2-8(4-9)7-18-13-11(15)5-10(17)6-12(13)16/h1-7H,17H2/b18-7+
InChIKeyVGCYCMGZUMSBRK-CNHKJKLMSA-N
XLogP5.09
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.04
LogP ≤ 55.09
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-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline?
The IUPAC name of 4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline (CID 20512996) is 4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline.
What is the SMILES notation for 4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline?
The canonical SMILES for 4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline is Nc1cc(Cl)c(/N=C/c2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of 4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline?
The InChIKey is VGCYCMGZUMSBRK-CNHKJKLMSA-N. The full InChI is InChI=1S/C13H9BrCl2N2/c14-9-3-1-2-8(4-9)7-18-13-11(15)5-10(17)6-12(13)16/h1-7H,17H2/b18-7+.
What are the key properties of 4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline?
4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline has a molecular weight of 344.04 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylideneamino]-3,5-dichloroaniline is sourced from PubChem (CID 20512996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).