2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol

C15H15Br2NO — CID 43682995

IUPAC2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2ccc(Br)cc2Br)c(O)c1
InChIInChI=1S/C15H15Br2NO/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
InChIKeyWIBAHOYCZDWWHA-UHFFFAOYSA-N
MW385.10 g/mol
LogP5.40
Rot. Bonds3

About 2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol

2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol (PubChem CID 43682995) has the molecular formula C15H15Br2NO and a molecular weight of 385.10 g/mol. Its IUPAC name is 2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
PubChem CID43682995
Molecular FormulaC15H15Br2NO
Molecular Weight385.10 g/mol
Exact Mass382.95
IUPAC Name2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2ccc(Br)cc2Br)c(O)c1
InChIInChI=1S/C15H15Br2NO/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
InChIKeyWIBAHOYCZDWWHA-UHFFFAOYSA-N
XLogP5.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.10
LogP ≤ 55.40
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-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
CID 43168129
2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349
2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol
CID 43683000
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127
2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol
CID 63332922
2,5-dibromo-N-[1-(2,4-dimethylphenyl)ethyl]aniline
CID 43736793
2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol
CID 81354100
2-bromo-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 43757713
2,4-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43683199
2,4-dibromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43683002
2-[1-(4-bromo-3-fluoroanilino)ethyl]-5-methylphenol
CID 65435702
2-[1-(2-chloro-4-methylanilino)ethyl]-5-fluorophenol
CID 63064776

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol (CID 43682995) is 2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol is Cc1ccc(C(C)Nc2ccc(Br)cc2Br)c(O)c1.
What is the InChIKey of 2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol?
The InChIKey is WIBAHOYCZDWWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NO/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-(2,4-dibromoanilino)ethyl]-5-methylphenol?
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol has a molecular weight of 385.10 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol is sourced from PubChem (CID 43682995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).