2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid

C13H17NO5 — CID 119028197

IUPAC2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
SMILESCCOc1cc(C=O)cc(CN(C)CC(=O)O)c1O
InChIInChI=1S/C13H17NO5/c1-3-19-11-5-9(8-15)4-10(13(11)18)6-14(2)7-12(16)17/h4-5,8,18H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyRDSYWCGLTGNKHG-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.12
Rot. Bonds7

About 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid

2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid (PubChem CID 119028197) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
PubChem CID119028197
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid
SMILESCCOc1cc(C=O)cc(CN(C)CC(=O)O)c1O
InChIInChI=1S/C13H17NO5/c1-3-19-11-5-9(8-15)4-10(13(11)18)6-14(2)7-12(16)17/h4-5,8,18H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyRDSYWCGLTGNKHG-UHFFFAOYSA-N
XLogP1.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]acetic acid
CID 43442595
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
3-(2-ethoxy-4-formylphenoxy)propanoic acid
CID 28701161
ethyl 2-[(2-ethoxy-2-oxoethyl)-[(5-formyl-2,3-dihydroxyphenyl)methyl]amino]acetate
CID 11290718
2-[(2-hydroxy-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 65056423
2-[carboxymethyl-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]amino]acetic acid
CID 136786717
2-[(5-amino-2-ethoxyphenyl)methyl-methylamino]acetamide
CID 43373771
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
but-3-enoic acid;3-ethoxy-4-hydroxybenzaldehyde
CID 174907200
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
3-ethoxy-4-hydroxybenzaldehyde;formic acid
CID 175904717
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid (CID 119028197) is 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid is CCOc1cc(C=O)cc(CN(C)CC(=O)O)c1O.
What is the InChIKey of 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid?
The InChIKey is RDSYWCGLTGNKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-19-11-5-9(8-15)4-10(13(11)18)6-14(2)7-12(16)17/h4-5,8,18H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid?
2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid has a molecular weight of 267.28 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-5-formyl-2-hydroxyphenyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 119028197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).