methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate

C13H19NO5 — CID 104643628

IUPACmethyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(OC)cc1OC
InChIInChI=1S/C13H19NO5/c1-13(16,12(15)19-4)8-14-10-6-5-9(17-2)7-11(10)18-3/h5-7,14,16H,8H2,1-4H3
InChIKeyNBDOUFGBXHKYNM-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.04
Rot. Bonds6

About methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate

methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate (PubChem CID 104643628) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
PubChem CID104643628
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namemethyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
SMILESCOC(=O)C(C)(O)CNc1ccc(OC)cc1OC
InChIInChI=1S/C13H19NO5/c1-13(16,12(15)19-4)8-14-10-6-5-9(17-2)7-11(10)18-3/h5-7,14,16H,8H2,1-4H3
InChIKeyNBDOUFGBXHKYNM-UHFFFAOYSA-N
XLogP1.04
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(5-chloro-2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate
CID 104643699
1-(2,4-dimethoxyanilino)-2-phenylpropan-2-ol
CID 62375323
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
methyl 3-(2-chloro-4-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643862
2-(2,4-dimethoxyanilino)-N-methylacetamide
CID 26510077
methyl 3-(4-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoate
CID 104643651
N-carbamoyl-2-(2,4-dimethoxyanilino)acetamide
CID 28570489
2,4-dimethoxy-N-pentylaniline
CID 28570496
methyl 2-hydroxy-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 104643690
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898
methyl 3-[4-bromo-2-(trifluoromethoxy)anilino]-2-hydroxy-2-methylpropanoate
CID 103193251
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate?
The IUPAC name of methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate (CID 104643628) is methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate is COC(=O)C(C)(O)CNc1ccc(OC)cc1OC.
What is the InChIKey of methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate?
The InChIKey is NBDOUFGBXHKYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-13(16,12(15)19-4)8-14-10-6-5-9(17-2)7-11(10)18-3/h5-7,14,16H,8H2,1-4H3.
What are the key properties of methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate?
methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate has a molecular weight of 269.30 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dimethoxyanilino)-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 104643628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).