2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol

C15H15BrClNO — CID 104722699

IUPAC2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol
SMILESCc1cc(Br)c(NC(C)c2ccccc2O)cc1Cl
InChIInChI=1S/C15H15BrClNO/c1-9-7-12(16)14(8-13(9)17)18-10(2)11-5-3-4-6-15(11)19/h3-8,10,18-19H,1-2H3
InChIKeyGIYPZHHLHDIGAG-UHFFFAOYSA-N
MW340.65 g/mol
LogP5.29
Rot. Bonds3

About 2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol

2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol (PubChem CID 104722699) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol.

Molecular Properties

Compound Name2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol
PubChem CID104722699
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol
SMILESCc1cc(Br)c(NC(C)c2ccccc2O)cc1Cl
InChIInChI=1S/C15H15BrClNO/c1-9-7-12(16)14(8-13(9)17)18-10(2)11-5-3-4-6-15(11)19/h3-8,10,18-19H,1-2H3
InChIKeyGIYPZHHLHDIGAG-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

4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol
CID 104722788
2-[1-(5-chloro-2-methylanilino)ethyl]phenol
CID 43189458
2-bromo-5-chloro-N-[1-(4-chlorophenyl)ethyl]-4-methylaniline
CID 104722475
2-bromo-5-chloro-N-[1-(3-chlorophenyl)ethyl]-4-methylaniline
CID 104723041
2-[1-(2-bromo-5-fluoroanilino)ethyl]phenol
CID 107633370
2-bromo-5-chloro-N-[1-(4-fluorophenyl)ethyl]-4-methylaniline
CID 104722878
2-[1-(2,5-dimethylanilino)ethyl]phenol
CID 43196548
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-fluorophenol
CID 104726068
2-bromo-5-chloro-N-[1-(2-fluorophenyl)propyl]-4-methylaniline
CID 104722764
2-bromo-N-butan-2-yl-5-chloro-4-methylaniline
CID 104722467
2-[1-(4-chloro-2-fluoroanilino)ethyl]phenol
CID 43716635
2-[1-(4-chloro-2,5-dimethoxyanilino)ethyl]phenol
CID 43105239

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol?
The IUPAC name of 2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol (CID 104722699) is 2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol.
What is the SMILES notation for 2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol?
The canonical SMILES for 2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol is Cc1cc(Br)c(NC(C)c2ccccc2O)cc1Cl.
What is the InChIKey of 2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol?
The InChIKey is GIYPZHHLHDIGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-9-7-12(16)14(8-13(9)17)18-10(2)11-5-3-4-6-15(11)19/h3-8,10,18-19H,1-2H3.
What are the key properties of 2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol?
2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol 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-chloro-4-methylanilino)ethyl]phenol is sourced from PubChem (CID 104722699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).