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

C15H15BrClNO2 — CID 104722788

IUPAC4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1cc(Br)c(NC(C)c2ccc(O)cc2O)cc1Cl
InChIInChI=1S/C15H15BrClNO2/c1-8-5-12(16)14(7-13(8)17)18-9(2)11-4-3-10(19)6-15(11)20/h3-7,9,18-20H,1-2H3
InChIKeyMJRPIDJLOCUCJL-UHFFFAOYSA-N
MW356.65 g/mol
LogP5.00
Rot. Bonds3

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

4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol (PubChem CID 104722788) has the molecular formula C15H15BrClNO2 and a molecular weight of 356.65 g/mol. Its IUPAC name is 4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol
PubChem CID104722788
Molecular FormulaC15H15BrClNO2
Molecular Weight356.65 g/mol
Exact Mass355.00
IUPAC Name4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol
SMILESCc1cc(Br)c(NC(C)c2ccc(O)cc2O)cc1Cl
InChIInChI=1S/C15H15BrClNO2/c1-8-5-12(16)14(7-13(8)17)18-9(2)11-4-3-10(19)6-15(11)20/h3-7,9,18-20H,1-2H3
InChIKeyMJRPIDJLOCUCJL-UHFFFAOYSA-N
XLogP5.00
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.65
LogP ≤ 55.00
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

2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol
CID 104722699
4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol
CID 81270634
4-[1-(5-chloro-2-methylanilino)ethyl]benzene-1,3-diol
CID 43189464
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol
CID 104726376
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-fluorophenol
CID 104726068
2-bromo-5-chloro-N-[1-(4-chlorophenyl)ethyl]-4-methylaniline
CID 104722475
2-bromo-5-chloro-N-[1-(4-fluorophenyl)ethyl]-4-methylaniline
CID 104722878
4-[1-(2,4,6-trimethylanilino)ethyl]benzene-1,3-diol
CID 60924783
2-bromo-5-chloro-N-[1-(3-chlorophenyl)ethyl]-4-methylaniline
CID 104723041
4-[1-(5-bromo-2-fluoroanilino)ethyl]benzene-1,3-diol
CID 43555382
4-[1-(3,5-dichloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107572336
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
CID 43168129

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol (CID 104722788) is 4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol is Cc1cc(Br)c(NC(C)c2ccc(O)cc2O)cc1Cl.
What is the InChIKey of 4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol?
The InChIKey is MJRPIDJLOCUCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO2/c1-8-5-12(16)14(7-13(8)17)18-9(2)11-4-3-10(19)6-15(11)20/h3-7,9,18-20H,1-2H3.
What are the key properties of 4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol?
4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol has a molecular weight of 356.65 g/mol, XLogP of 5.00, 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-chloro-4-methylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 104722788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).