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

C15H15BrClNO — CID 43168129

IUPAC2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2ccc(Br)cc2Cl)c(O)c1
InChIInChI=1S/C15H15BrClNO/c1-9-3-5-12(15(19)7-9)10(2)18-14-6-4-11(16)8-13(14)17/h3-8,10,18-19H,1-2H3
InChIKeyZAFIOXZQUORQED-UHFFFAOYSA-N
MW340.65 g/mol
LogP5.29
Rot. Bonds3

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

2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol (PubChem CID 43168129) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
PubChem CID43168129
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2ccc(Br)cc2Cl)c(O)c1
InChIInChI=1S/C15H15BrClNO/c1-9-3-5-12(15(19)7-9)10(2)18-14-6-4-11(16)8-13(14)17/h3-8,10,18-19H,1-2H3
InChIKeyZAFIOXZQUORQED-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-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995
2-[1-(2-chloro-4-methylanilino)ethyl]-5-fluorophenol
CID 63064776
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methoxyphenol
CID 43168127
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-chloroaniline
CID 82773321
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-chloro-4-methylaniline
CID 82963042
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271
2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
CID 107710545
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
4-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-methylaniline
CID 82774797
2-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]-5-methylphenol
CID 43685734
4-[1-(4-bromo-2-chloroanilino)ethyl]phenol
CID 43347292
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3,5-dimethylaniline
CID 82774709

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol (CID 43168129) is 2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol is Cc1ccc(C(C)Nc2ccc(Br)cc2Cl)c(O)c1.
What is the InChIKey of 2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol?
The InChIKey is ZAFIOXZQUORQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-9-3-5-12(15(19)7-9)10(2)18-14-6-4-11(16)8-13(14)17/h3-8,10,18-19H,1-2H3.
What are the key properties of 2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol?
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-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-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol is sourced from PubChem (CID 43168129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).