methyl 3-amino-2-(2-ethoxyethoxy)benzoate

C12H17NO4 — CID 112579638

IUPACmethyl 3-amino-2-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1c(N)cccc1C(=O)OC
InChIInChI=1S/C12H17NO4/c1-3-16-7-8-17-11-9(12(14)15-2)5-4-6-10(11)13/h4-6H,3,7-8,13H2,1-2H3
InChIKeyDWNBGDLNJVLWFH-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.47
Rot. Bonds6

About methyl 3-amino-2-(2-ethoxyethoxy)benzoate

methyl 3-amino-2-(2-ethoxyethoxy)benzoate (PubChem CID 112579638) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 3-amino-2-(2-ethoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2-ethoxyethoxy)benzoate
PubChem CID112579638
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 3-amino-2-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1c(N)cccc1C(=O)OC
InChIInChI=1S/C12H17NO4/c1-3-16-7-8-17-11-9(12(14)15-2)5-4-6-10(11)13/h4-6H,3,7-8,13H2,1-2H3
InChIKeyDWNBGDLNJVLWFH-UHFFFAOYSA-N
XLogP1.47
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-2-(2-butoxyethoxy)benzoate
CID 112579697
methyl 2-amino-3-(2-ethoxyethoxy)benzoate
CID 115546997
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
methyl 2,3-bis(2-methoxyethoxy)benzoate
CID 66888836
ethyl 3-amino-2-(3-methylbutoxy)benzoate
CID 112579665
methyl 3-amino-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoate
CID 115935655
2-(2-ethoxyethoxy)ethyl 2-aminobenzoate
CID 82096864
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
CID 107197296
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
3-amino-2-ethoxy-N-methylbenzamide
CID 112693169
methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate
CID 100926239

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2-ethoxyethoxy)benzoate?
The IUPAC name of methyl 3-amino-2-(2-ethoxyethoxy)benzoate (CID 112579638) is methyl 3-amino-2-(2-ethoxyethoxy)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2-ethoxyethoxy)benzoate?
The canonical SMILES for methyl 3-amino-2-(2-ethoxyethoxy)benzoate is CCOCCOc1c(N)cccc1C(=O)OC.
What is the InChIKey of methyl 3-amino-2-(2-ethoxyethoxy)benzoate?
The InChIKey is DWNBGDLNJVLWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-16-7-8-17-11-9(12(14)15-2)5-4-6-10(11)13/h4-6H,3,7-8,13H2,1-2H3.
What are the key properties of methyl 3-amino-2-(2-ethoxyethoxy)benzoate?
methyl 3-amino-2-(2-ethoxyethoxy)benzoate has a molecular weight of 239.27 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2-ethoxyethoxy)benzoate is sourced from PubChem (CID 112579638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).