3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid

C12H17NO4 — CID 172836103

IUPAC3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid
SMILESCCOC(Cc1ccc(N)cc1)(OC)C(=O)O
InChIInChI=1S/C12H17NO4/c1-3-17-12(16-2,11(14)15)8-9-4-6-10(13)7-5-9/h4-7H,3,8,13H2,1-2H3,(H,14,15)
InChIKeyWEBYEQIKFRDXBS-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.28
Rot. Bonds6

About 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid

3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid (PubChem CID 172836103) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid
PubChem CID172836103
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid
SMILESCCOC(Cc1ccc(N)cc1)(OC)C(=O)O
InChIInChI=1S/C12H17NO4/c1-3-17-12(16-2,11(14)15)8-9-4-6-10(13)7-5-9/h4-7H,3,8,13H2,1-2H3,(H,14,15)
InChIKeyWEBYEQIKFRDXBS-UHFFFAOYSA-N
XLogP1.28
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(4-hydroxyphenyl)-2-methoxypropanoic acid
CID 90178447
4-(2-methoxy-2-methylpropyl)aniline
CID 91618890
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
2-ethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 142389020
2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
CID 170340891
2-(4-aminophenyl)acetic acid;propanoic acid
CID 175478961
ethyl 2-[(4-aminophenyl)methylamino]-2-oxoacetate
CID 86009834
4-aminobenzoic acid;ethyl carbamate
CID 174892580
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
N-[(4-aminophenyl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112601790
1-(4-aminophenyl)-3-ethoxypropan-2-one
CID 116549423
4-(3,3-diethoxy-3-silylpropyl)aniline
CID 173240002

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid?
The IUPAC name of 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid (CID 172836103) is 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid?
The canonical SMILES for 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid is CCOC(Cc1ccc(N)cc1)(OC)C(=O)O.
What is the InChIKey of 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid?
The InChIKey is WEBYEQIKFRDXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-12(16-2,11(14)15)8-9-4-6-10(13)7-5-9/h4-7H,3,8,13H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid?
3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-ethoxy-2-methoxypropanoic acid is sourced from PubChem (CID 172836103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).