4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol

C13H10BrCl2NO — CID 107678809

IUPAC4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
SMILESOc1ccc(NCc2ccc(Cl)c(Br)c2)cc1Cl
InChIInChI=1S/C13H10BrCl2NO/c14-10-5-8(1-3-11(10)15)7-17-9-2-4-13(18)12(16)6-9/h1-6,17-18H,7H2
InChIKeyJHRRRJSPRVUXJE-UHFFFAOYSA-N
MW347.04 g/mol
LogP5.07
Rot. Bonds3

About 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol

4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol (PubChem CID 107678809) has the molecular formula C13H10BrCl2NO and a molecular weight of 347.04 g/mol. Its IUPAC name is 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol.

Molecular Properties

Compound Name4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
PubChem CID107678809
Molecular FormulaC13H10BrCl2NO
Molecular Weight347.04 g/mol
Exact Mass344.93
IUPAC Name4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
SMILESOc1ccc(NCc2ccc(Cl)c(Br)c2)cc1Cl
InChIInChI=1S/C13H10BrCl2NO/c14-10-5-8(1-3-11(10)15)7-17-9-2-4-13(18)12(16)6-9/h1-6,17-18H,7H2
InChIKeyJHRRRJSPRVUXJE-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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
CID 113451871
4-[(3-bromo-4-hydroxyphenyl)methylamino]-2,6-dichlorophenol
CID 107678911
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzonitrile
CID 83235729
2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
CID 107678593
[3-[(3-bromo-4-chlorophenyl)methylamino]phenyl]methanol
CID 83235833
N-[(3-bromo-4-chlorophenyl)methyl]quinoxalin-6-amine
CID 83230495
5-[(3-bromo-4-chlorophenyl)methylamino]naphthalen-1-ol
CID 83232776
2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol
CID 60981482

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol?
The IUPAC name of 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol (CID 107678809) is 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol.
What is the SMILES notation for 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol?
The canonical SMILES for 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol is Oc1ccc(NCc2ccc(Cl)c(Br)c2)cc1Cl.
What is the InChIKey of 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol?
The InChIKey is JHRRRJSPRVUXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrCl2NO/c14-10-5-8(1-3-11(10)15)7-17-9-2-4-13(18)12(16)6-9/h1-6,17-18H,7H2.
What are the key properties of 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol?
4-[(3-bromo-4-chlorophenyl)methylamino]-2-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 4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol is sourced from PubChem (CID 107678809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).