2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol

C14H13BrClNO2 — CID 107710545

IUPAC2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc(Br)cc1Cl)c1c(O)cccc1O
InChIInChI=1S/C14H13BrClNO2/c1-8(14-12(18)3-2-4-13(14)19)17-11-6-5-9(15)7-10(11)16/h2-8,17-19H,1H3
InChIKeyDEEQKTXOXDHBQK-UHFFFAOYSA-N
MW342.62 g/mol
LogP4.69
Rot. Bonds3

About 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol

2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol (PubChem CID 107710545) has the molecular formula C14H13BrClNO2 and a molecular weight of 342.62 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
PubChem CID107710545
Molecular FormulaC14H13BrClNO2
Molecular Weight342.62 g/mol
Exact Mass340.98
IUPAC Name2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1ccc(Br)cc1Cl)c1c(O)cccc1O
InChIInChI=1S/C14H13BrClNO2/c1-8(14-12(18)3-2-4-13(14)19)17-11-6-5-9(15)7-10(11)16/h2-8,17-19H,1H3
InChIKeyDEEQKTXOXDHBQK-UHFFFAOYSA-N
XLogP4.69
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(4-bromo-2-chloroanilino)ethyl]phenol
CID 43347292
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
CID 43168129
4-bromo-2-chloro-N-propan-2-ylaniline
CID 43236856
2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol
CID 107710730
4-bromo-2-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43347291
2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
CID 107710405
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methoxyphenol
CID 43168127
4-bromo-2-chloro-N-(3-methylbutan-2-yl)aniline
CID 43168155
2-[1-(2-chloro-5-fluoroanilino)ethyl]benzene-1,3-diol
CID 107711364
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271
2-[1-(2,4,6-trichloroanilino)ethyl]benzene-1,3-diol
CID 107710532

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol (CID 107710545) is 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol is CC(Nc1ccc(Br)cc1Cl)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol?
The InChIKey is DEEQKTXOXDHBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2/c1-8(14-12(18)3-2-4-13(14)19)17-11-6-5-9(15)7-10(11)16/h2-8,17-19H,1H3.
What are the key properties of 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol?
2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol has a molecular weight of 342.62 g/mol, XLogP of 4.69, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).