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

C12H17NO4 — CID 115546997

IUPACmethyl 2-amino-3-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1cccc(C(=O)OC)c1N
InChIInChI=1S/C12H17NO4/c1-3-16-7-8-17-10-6-4-5-9(11(10)13)12(14)15-2/h4-6H,3,7-8,13H2,1-2H3
InChIKeyVXWSXONFXBQABC-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.47
Rot. Bonds6

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

methyl 2-amino-3-(2-ethoxyethoxy)benzoate (PubChem CID 115546997) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 2-amino-3-(2-ethoxyethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-ethoxyethoxy)benzoate
PubChem CID115546997
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 2-amino-3-(2-ethoxyethoxy)benzoate
SMILESCCOCCOc1cccc(C(=O)OC)c1N
InChIInChI=1S/C12H17NO4/c1-3-16-7-8-17-10-6-4-5-9(11(10)13)12(14)15-2/h4-6H,3,7-8,13H2,1-2H3
InChIKeyVXWSXONFXBQABC-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 2-amino-3-butoxybenzoate
CID 61039982
methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate
CID 154122397
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
2-amino-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564090
methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate
CID 100926239
ethyl 2-amino-3-octoxybenzoate
CID 115547094
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzoate
CID 11109738
2-amino-6-(2-ethoxyethoxy)benzoic acid
CID 107341443
methyl 2-amino-3-propanoylbenzoate
CID 134648415

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-ethoxyethoxy)benzoate?
The IUPAC name of methyl 2-amino-3-(2-ethoxyethoxy)benzoate (CID 115546997) is methyl 2-amino-3-(2-ethoxyethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-ethoxyethoxy)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-ethoxyethoxy)benzoate is CCOCCOc1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-(2-ethoxyethoxy)benzoate?
The InChIKey is VXWSXONFXBQABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-16-7-8-17-10-6-4-5-9(11(10)13)12(14)15-2/h4-6H,3,7-8,13H2,1-2H3.
What are the key properties of methyl 2-amino-3-(2-ethoxyethoxy)benzoate?
methyl 2-amino-3-(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 2-amino-3-(2-ethoxyethoxy)benzoate is sourced from PubChem (CID 115546997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).