2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol

C17H21NO2 — CID 107711813

IUPAC2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc(N(C)C(C)c2c(O)cccc2O)c(C)c1
InChIInChI=1S/C17H21NO2/c1-11-8-9-14(12(2)10-11)18(4)13(3)17-15(19)6-5-7-16(17)20/h5-10,13,19-20H,1-4H3
InChIKeyRUEIGMWDMRJLEY-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.91
Rot. Bonds3

About 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol

2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol (PubChem CID 107711813) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol
PubChem CID107711813
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol
SMILESCc1ccc(N(C)C(C)c2c(O)cccc2O)c(C)c1
InChIInChI=1S/C17H21NO2/c1-11-8-9-14(12(2)10-11)18(4)13(3)17-15(19)6-5-7-16(17)20/h5-10,13,19-20H,1-4H3
InChIKeyRUEIGMWDMRJLEY-UHFFFAOYSA-N
XLogP3.91
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.91
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-(N,3-dimethylanilino)ethyl]benzene-1,3-diol
CID 107711796
2-[1-(N,2-dimethylanilino)ethyl]-5-methylphenol
CID 82978084
(2R)-2-(N,2,4-trimethylanilino)propanoic acid
CID 124508497
2-(N,2,4-trimethylanilino)propanenitrile
CID 115129965
2-N-(2,4-dimethylphenyl)-2-N-methyl-1-N-propan-2-ylpropane-1,2-diamine
CID 62435825
2-[1-(4-fluoro-N-methylanilino)ethyl]benzene-1,3-diol
CID 107711798
2-[1-(N,3-dimethylanilino)ethyl]-4-methylphenol
CID 82978827
N-(2,4-dimethylphenyl)-N-methyl-1-phenylethane-1,2-diamine
CID 62003894
1-N,1-N,2-N,2-N-tetrakis(2,4-dimethylphenyl)benzene-1,2-diamine
CID 11813371
2,4-dimethylphenol
CID 67713801
6-N-(2,4-dimethylphenyl)-6-N-methylpyridine-2,6-diamine
CID 80652152
(2,4-dimethylphenyl)-methylsulfamic acid
CID 19750978

Frequently Asked Questions

What is the IUPAC name of 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol (CID 107711813) is 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol is Cc1ccc(N(C)C(C)c2c(O)cccc2O)c(C)c1.
What is the InChIKey of 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol?
The InChIKey is RUEIGMWDMRJLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11-8-9-14(12(2)10-11)18(4)13(3)17-15(19)6-5-7-16(17)20/h5-10,13,19-20H,1-4H3.
What are the key properties of 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol?
2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol has a molecular weight of 271.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(N,2,4-trimethylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).