ethyl 5-amino-2-(2-propoxyethoxy)benzoate

C14H21NO4 — CID 55232457

IUPACethyl 5-amino-2-(2-propoxyethoxy)benzoate
SMILESCCCOCCOc1ccc(N)cc1C(=O)OCC
InChIInChI=1S/C14H21NO4/c1-3-7-17-8-9-19-13-6-5-11(15)10-12(13)14(16)18-4-2/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyBOCXFRPRUWPKTJ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.25
Rot. Bonds8

About ethyl 5-amino-2-(2-propoxyethoxy)benzoate

ethyl 5-amino-2-(2-propoxyethoxy)benzoate (PubChem CID 55232457) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl 5-amino-2-(2-propoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(2-propoxyethoxy)benzoate
PubChem CID55232457
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl 5-amino-2-(2-propoxyethoxy)benzoate
SMILESCCCOCCOc1ccc(N)cc1C(=O)OCC
InChIInChI=1S/C14H21NO4/c1-3-7-17-8-9-19-13-6-5-11(15)10-12(13)14(16)18-4-2/h5-6,10H,3-4,7-9,15H2,1-2H3
InChIKeyBOCXFRPRUWPKTJ-UHFFFAOYSA-N
XLogP2.25
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.25
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

ethyl 5-amino-2-(3-fluoropropoxy)benzoate
CID 106955925
ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 5-amino-2-(2-cyclobutylethoxy)benzoate
CID 106203446
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
benzene-1,4-diamine;2,5-bis[2-(2-propoxyethoxy)ethoxy]terephthalic acid
CID 90762646
ethyl 4-amino-2-(2-methoxyethoxy)benzoate
CID 106955360
diethyl 2,5-bis[2-(2-hydroxyethoxy)ethoxy]benzene-1,4-dicarboxylate
CID 101102266
2-propoxyethyl 5-amino-2-bromobenzoate
CID 63686907
methyl 5-amino-2-heptoxybenzoate
CID 61306699
ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 10448213
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 5-amino-2-[2-(2-oxoimidazolidin-1-yl)ethoxy]benzoate
CID 106955971

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(2-propoxyethoxy)benzoate?
The IUPAC name of ethyl 5-amino-2-(2-propoxyethoxy)benzoate (CID 55232457) is ethyl 5-amino-2-(2-propoxyethoxy)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(2-propoxyethoxy)benzoate?
The canonical SMILES for ethyl 5-amino-2-(2-propoxyethoxy)benzoate is CCCOCCOc1ccc(N)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-amino-2-(2-propoxyethoxy)benzoate?
The InChIKey is BOCXFRPRUWPKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-7-17-8-9-19-13-6-5-11(15)10-12(13)14(16)18-4-2/h5-6,10H,3-4,7-9,15H2,1-2H3.
What are the key properties of ethyl 5-amino-2-(2-propoxyethoxy)benzoate?
ethyl 5-amino-2-(2-propoxyethoxy)benzoate has a molecular weight of 267.32 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(2-propoxyethoxy)benzoate is sourced from PubChem (CID 55232457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).