2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol

C16H18BrNO — CID 63332922

IUPAC2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2ccc(C)c(Br)c2)c(O)c1
InChIInChI=1S/C16H18BrNO/c1-10-4-7-14(16(19)8-10)12(3)18-13-6-5-11(2)15(17)9-13/h4-9,12,18-19H,1-3H3
InChIKeyJHQJHQNCJPLXLO-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.94
Rot. Bonds3

About 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol

2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol (PubChem CID 63332922) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol
PubChem CID63332922
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)Nc2ccc(C)c(Br)c2)c(O)c1
InChIInChI=1S/C16H18BrNO/c1-10-4-7-14(16(19)8-10)12(3)18-13-6-5-11(2)15(17)9-13/h4-9,12,18-19H,1-3H3
InChIKeyJHQJHQNCJPLXLO-UHFFFAOYSA-N
XLogP4.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.94
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-3-fluoroanilino)ethyl]-5-methylphenol
CID 65435702
2-[1-(2,4-dibromoanilino)ethyl]-5-methylphenol
CID 43682995
4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile
CID 43201433
2-[1-(2-bromo-6-fluoroanilino)ethyl]-5-methylphenol
CID 107598521
2-[1-(2,3-dihydro-1-benzofuran-5-ylamino)ethyl]-5-methylphenol
CID 43732552
4-[1-(2,5-dimethylphenyl)ethylamino]phenol
CID 43742646
[3-[1-(2-hydroxy-4-methylphenyl)ethylamino]phenyl]urea
CID 43744448
2-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]-5-methylphenol
CID 107610722
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
CID 43168129
2-[1-(2-bromo-4-methylanilino)ethyl]-5-fluorophenol
CID 63066349
4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline
CID 82858351
2-[1-(2-fluoro-4-methylanilino)ethyl]-5-methylphenol
CID 43114127

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol (CID 63332922) is 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol is Cc1ccc(C(C)Nc2ccc(C)c(Br)c2)c(O)c1.
What is the InChIKey of 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol?
The InChIKey is JHQJHQNCJPLXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-10-4-7-14(16(19)8-10)12(3)18-13-6-5-11(2)15(17)9-13/h4-9,12,18-19H,1-3H3.
What are the key properties of 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol?
2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol has a molecular weight of 320.23 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methylanilino)ethyl]-5-methylphenol is sourced from PubChem (CID 63332922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).