4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol

C14H13BrClNO2 — CID 81270634

IUPAC4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(Cl)ccc1Br)c1ccc(O)cc1O
InChIInChI=1S/C14H13BrClNO2/c1-8(11-4-3-10(18)7-14(11)19)17-13-6-9(16)2-5-12(13)15/h2-8,17-19H,1H3
InChIKeyOAVMGZBLWRVIIZ-UHFFFAOYSA-N
MW342.62 g/mol
LogP4.69
Rot. Bonds3

About 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol

4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol (PubChem CID 81270634) has the molecular formula C14H13BrClNO2 and a molecular weight of 342.62 g/mol. Its IUPAC name is 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol
PubChem CID81270634
Molecular FormulaC14H13BrClNO2
Molecular Weight342.62 g/mol
Exact Mass340.98
IUPAC Name4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cc(Cl)ccc1Br)c1ccc(O)cc1O
InChIInChI=1S/C14H13BrClNO2/c1-8(11-4-3-10(18)7-14(11)19)17-13-6-9(16)2-5-12(13)15/h2-8,17-19H,1H3
InChIKeyOAVMGZBLWRVIIZ-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'}

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Related Compounds

4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
CID 43189464
4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol
CID 104722788
2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
CID 81270628
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
CID 43555382
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylaniline
CID 82761651
4-[1-(5-chloro-2-methylanilino)ethyl]-3-fluorophenol
CID 107714478
4-[1-(2,3,5-trifluoroanilino)ethyl]benzene-1,3-diol
CID 62811107
2-[1-(4-bromo-2,3-dichloroanilino)ethyl]-5-fluorophenol
CID 107787782
2-bromo-5-chloro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 81271218
2-[1-(5-chloro-2-methylanilino)ethyl]phenol
CID 43189458
2-[1-(4-chloro-2-fluoroanilino)ethyl]phenol
CID 43716635

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol (CID 81270634) is 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol is CC(Nc1cc(Cl)ccc1Br)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol?
The InChIKey is OAVMGZBLWRVIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO2/c1-8(11-4-3-10(18)7-14(11)19)17-13-6-9(16)2-5-12(13)15/h2-8,17-19H,1H3.
What are the key properties of 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol?
4-[1-(2-bromo-5-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 4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 81270634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).