2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol

C13H10BrCl2NO — CID 103478322

IUPAC2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C13H10BrCl2NO/c14-13-10(16)2-1-3-11(13)17-7-8-6-9(15)4-5-12(8)18/h1-6,17-18H,7H2
InChIKeyXWDKSSLPDXXXJQ-UHFFFAOYSA-N
MW347.04 g/mol
LogP5.07
Rot. Bonds3

About 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol

2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol (PubChem CID 103478322) has the molecular formula C13H10BrCl2NO and a molecular weight of 347.04 g/mol. Its IUPAC name is 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol
PubChem CID103478322
Molecular FormulaC13H10BrCl2NO
Molecular Weight347.04 g/mol
Exact Mass344.93
IUPAC Name2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C13H10BrCl2NO/c14-13-10(16)2-1-3-11(13)17-7-8-6-9(15)4-5-12(8)18/h1-6,17-18H,7H2
InChIKeyXWDKSSLPDXXXJQ-UHFFFAOYSA-N
XLogP5.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.04
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625
4-chloro-2-[(2-methylsulfanylanilino)methyl]phenol
CID 43683485
N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 66159868
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol
CID 103411754
2-[(2-bromo-4-chloroanilino)methyl]-3-chlorophenol
CID 114318253
2-[(2-bromo-4-chloroanilino)methyl]-4-fluorophenol
CID 107694491
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
5-[(5-chloro-2-fluorophenyl)methylamino]naphthalen-1-ol
CID 114841970
2-bromo-3-chloro-N-[(2-fluoro-4-methoxyphenyl)methyl]aniline
CID 103478952

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol?
The IUPAC name of 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol (CID 103478322) is 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol is Oc1ccc(Cl)cc1CNc1cccc(Cl)c1Br.
What is the InChIKey of 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol?
The InChIKey is XWDKSSLPDXXXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO/c14-13-10(16)2-1-3-11(13)17-7-8-6-9(15)4-5-12(8)18/h1-6,17-18H,7H2.
What are the key properties of 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol?
2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol has a molecular weight of 347.04 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol is sourced from PubChem (CID 103478322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).