2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol

C13H11BrClNO2 — CID 107677992

IUPAC2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
SMILESOc1ccc(NCc2ccc(O)c(Br)c2)cc1Cl
InChIInChI=1S/C13H11BrClNO2/c14-10-5-8(1-3-12(10)17)7-16-9-2-4-13(18)11(15)6-9/h1-6,16-18H,7H2
InChIKeyDQQBQZARDUXGLA-UHFFFAOYSA-N
MW328.59 g/mol
LogP4.13
Rot. Bonds3

About 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol

2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol (PubChem CID 107677992) has the molecular formula C13H11BrClNO2 and a molecular weight of 328.59 g/mol. Its IUPAC name is 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
PubChem CID107677992
Molecular FormulaC13H11BrClNO2
Molecular Weight328.59 g/mol
Exact Mass326.97
IUPAC Name2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
SMILESOc1ccc(NCc2ccc(O)c(Br)c2)cc1Cl
InChIInChI=1S/C13H11BrClNO2/c14-10-5-8(1-3-12(10)17)7-16-9-2-4-13(18)11(15)6-9/h1-6,16-18H,7H2
InChIKeyDQQBQZARDUXGLA-UHFFFAOYSA-N
XLogP4.13
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
4-[(3-bromo-4-hydroxyphenyl)methylamino]-2,6-dichlorophenol
CID 107678911
4-[(3-bromo-4-fluoroanilino)methyl]-2-chlorophenol
CID 113451871
2-bromo-4-[(4-chloro-3-methoxyanilino)methyl]phenol
CID 107621009
2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol
CID 60981482
2-chloro-4-[(4-chloro-3-fluorophenyl)methylamino]phenol
CID 107678415
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
2-bromo-4-[(4-methylanilino)methyl]phenol
CID 55025634
4-[(4-tert-butylphenyl)methylamino]-2-chlorophenol
CID 107678593
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788143
2-bromo-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 63046915
4-[(3-chloro-4-hydroxyanilino)methyl]benzoic acid
CID 107678285

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol (CID 107677992) is 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol is Oc1ccc(NCc2ccc(O)c(Br)c2)cc1Cl.
What is the InChIKey of 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol?
The InChIKey is DQQBQZARDUXGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2/c14-10-5-8(1-3-12(10)17)7-16-9-2-4-13(18)11(15)6-9/h1-6,16-18H,7H2.
What are the key properties of 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol?
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol has a molecular weight of 328.59 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol is sourced from PubChem (CID 107677992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).