2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol

C16H17Cl2NO2 — CID 104726376

IUPAC2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)Nc2cc(Cl)c(C)cc2Cl)c(O)c1
InChIInChI=1S/C16H17Cl2NO2/c1-9-6-14(18)15(8-13(9)17)19-10(2)12-5-4-11(21-3)7-16(12)20/h4-8,10,19-20H,1-3H3
InChIKeyPLWMWMMIMYBYOU-UHFFFAOYSA-N
MW326.22 g/mol
LogP5.19
Rot. Bonds4

About 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol

2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol (PubChem CID 104726376) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol
PubChem CID104726376
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)Nc2cc(Cl)c(C)cc2Cl)c(O)c1
InChIInChI=1S/C16H17Cl2NO2/c1-9-6-14(18)15(8-13(9)17)19-10(2)12-5-4-11(21-3)7-16(12)20/h4-8,10,19-20H,1-3H3
InChIKeyPLWMWMMIMYBYOU-UHFFFAOYSA-N
XLogP5.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.22
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-chloro-4-iodoanilino)ethyl]-5-methoxyphenol
CID 43733549
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-fluorophenol
CID 104726068
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methoxyphenol
CID 43168127
2-[1-(2,5-dimethylanilino)ethyl]-5-methoxyphenol
CID 43201643
2,5-dichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 104726578
2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol
CID 43103443
4-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]benzene-1,3-diol
CID 104722788
2-[1-(4-bromo-3-chloroanilino)ethyl]-5-methoxyphenol
CID 107619385
2-[1-(2,4-dibromoanilino)ethyl]-5-methoxyphenol
CID 43683000
2-[1-(2,3-difluoroanilino)ethyl]-5-methoxyphenol
CID 61076797
2,5-dichloro-N-[1-(4-ethoxyphenyl)ethyl]-4-methylaniline
CID 104726016
2-[1-(2-bromo-5-chloro-4-methylanilino)ethyl]phenol
CID 104722699

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol?
The IUPAC name of 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol (CID 104726376) is 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol?
The canonical SMILES for 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol is COc1ccc(C(C)Nc2cc(Cl)c(C)cc2Cl)c(O)c1.
What is the InChIKey of 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol?
The InChIKey is PLWMWMMIMYBYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-9-6-14(18)15(8-13(9)17)19-10(2)12-5-4-11(21-3)7-16(12)20/h4-8,10,19-20H,1-3H3.
What are the key properties of 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol?
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol has a molecular weight of 326.22 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol is sourced from PubChem (CID 104726376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).