methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate

C13H19NO4 — CID 60780617

IUPACmethyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
SMILESCCOc1cccc(CNC(C)C(=O)OC)c1O
InChIInChI=1S/C13H19NO4/c1-4-18-11-7-5-6-10(12(11)15)8-14-9(2)13(16)17-3/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyXLMUSVGXPWMJSH-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.44
Rot. Bonds6

About methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate

methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate (PubChem CID 60780617) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
PubChem CID60780617
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
SMILESCCOc1cccc(CNC(C)C(=O)OC)c1O
InChIInChI=1S/C13H19NO4/c1-4-18-11-7-5-6-10(12(11)15)8-14-9(2)13(16)17-3/h5-7,9,14-15H,4,8H2,1-3H3
InChIKeyXLMUSVGXPWMJSH-UHFFFAOYSA-N
XLogP1.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 54950309
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615270
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
2-ethoxy-6-[(1-phenylethylamino)methyl]phenol
CID 43189900
2-[[1-(dimethylamino)propan-2-ylamino]methyl]-6-ethoxyphenol
CID 82938957
2-[(3-ethoxy-2-hydroxyphenyl)methylamino]hexanoic acid
CID 82364615
2-ethoxy-6-[(4,4,4-trifluorobutan-2-ylamino)methyl]phenol
CID 104854721
2-ethoxy-6-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]phenol
CID 28652801
methyl (2S)-2-[(2-propan-2-yloxyphenyl)methylamino]propanoate
CID 43786699
ethyl 2-[(3-chloro-2-hydroxyphenyl)methylamino]propanoate
CID 112606688
N,N-diethyl-2-[(2-hydroxy-3-methoxyphenyl)methylamino]propanamide
CID 43739454
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-6-ethoxyphenol
CID 81378526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate?
The IUPAC name of methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate (CID 60780617) is methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate is CCOc1cccc(CNC(C)C(=O)OC)c1O.
What is the InChIKey of methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate?
The InChIKey is XLMUSVGXPWMJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-18-11-7-5-6-10(12(11)15)8-14-9(2)13(16)17-3/h5-7,9,14-15H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate?
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate has a molecular weight of 253.30 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate is sourced from PubChem (CID 60780617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).