2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol

C15H15BrClNO — CID 81270628

IUPAC2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C15H15BrClNO/c1-9-3-6-15(19)12(7-9)10(2)18-14-8-11(17)4-5-13(14)16/h3-8,10,18-19H,1-2H3
InChIKeyPYGCNNFGTZCIRE-UHFFFAOYSA-N
MW340.65 g/mol
LogP5.29
Rot. Bonds3

About 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol

2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol (PubChem CID 81270628) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
PubChem CID81270628
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)Nc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C15H15BrClNO/c1-9-3-6-15(19)12(7-9)10(2)18-14-8-11(17)4-5-13(14)16/h3-8,10,18-19H,1-2H3
InChIKeyPYGCNNFGTZCIRE-UHFFFAOYSA-N
XLogP5.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.65
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[1-(2,4-dichlorophenyl)ethyl]-5-methylaniline
CID 82761651
4-[1-(2-bromo-5-chloroanilino)ethyl]benzene-1,3-diol
CID 81270634
2-[1-(5-chloro-2-nitroanilino)ethyl]-4-methylphenol
CID 43686129
2-[1-(5-bromo-2,4-difluoroanilino)ethyl]-4-methylphenol
CID 102852847
2-[1-(2,4-dibromo-5-methoxyanilino)ethyl]-4-methylphenol
CID 103411618
2-[1-(3-chloroanilino)ethyl]-4-methylphenol
CID 43504663
2-bromo-5-chloro-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 81271218
2-[1-(5-chloro-2-fluoroanilino)ethyl]benzene-1,4-diol
CID 43438338
4-chloro-2-[1-[(4-methyl-2-pyridinyl)amino]ethyl]phenol
CID 6916152
2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-4-methylphenol
CID 107610158
2-bromo-N-[1-(3-chlorophenyl)ethyl]-5-methylaniline
CID 82761850
2-[1-(5-chloro-2-methylanilino)ethyl]phenol
CID 43189458

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol?
The IUPAC name of 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol (CID 81270628) is 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol is Cc1ccc(O)c(C(C)Nc2cc(Cl)ccc2Br)c1.
What is the InChIKey of 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol?
The InChIKey is PYGCNNFGTZCIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-9-3-6-15(19)12(7-9)10(2)18-14-8-11(17)4-5-13(14)16/h3-8,10,18-19H,1-2H3.
What are the key properties of 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol?
2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol has a molecular weight of 340.65 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-5-chloroanilino)ethyl]-4-methylphenol is sourced from PubChem (CID 81270628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).