ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate

C13H15NO3 — CID 89265428

IUPACethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)oc2ccc(N)cc12
InChIInChI=1S/C13H15NO3/c1-3-16-13(15)7-10-8(2)17-12-5-4-9(14)6-11(10)12/h4-6H,3,7,14H2,1-2H3
InChIKeyOTWHFKQBFGLCOI-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.43
Rot. Bonds3

About ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate

ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate (PubChem CID 89265428) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate
PubChem CID89265428
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate
SMILESCCOC(=O)Cc1c(C)oc2ccc(N)cc12
InChIInChI=1S/C13H15NO3/c1-3-16-13(15)7-10-8(2)17-12-5-4-9(14)6-11(10)12/h4-6H,3,7,14H2,1-2H3
InChIKeyOTWHFKQBFGLCOI-UHFFFAOYSA-N
XLogP2.43
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-bromo-5-methyl-1-benzofuran-3-yl)acetate
CID 156620506
5-amino-2-methyl-1-benzofuran-3-carboxylic acid
CID 130670349
ethyl 2-(2-methyldibenzofuran-1-yl)acetate
CID 150461588
ethyl 2-(4-amino-2-bromophenyl)acetate
CID 170997064
ethyl 2-(5-amino-2-iodophenyl)acetate
CID 134638544
ethyl 2-(2,4,6-trihydroxyphenyl)acetate
CID 96710196
ethyl 2-(2-acetyl-6-methyl-1-benzofuran-3-yl)acetate
CID 11219152
ethyl 2-(10,14-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaen-12-yl)acetate
CID 11462091
ethyl 2-(5-chloro-1-benzofuran-2-yl)acetate
CID 82645490
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
ethyl 2-(6-chloro-2-oxo-4-phenylchromen-3-yl)acetate
CID 54435125
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate?
The IUPAC name of ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate (CID 89265428) is ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate is CCOC(=O)Cc1c(C)oc2ccc(N)cc12.
What is the InChIKey of ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate?
The InChIKey is OTWHFKQBFGLCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-16-13(15)7-10-8(2)17-12-5-4-9(14)6-11(10)12/h4-6H,3,7,14H2,1-2H3.
What are the key properties of ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate?
ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate has a molecular weight of 233.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-amino-2-methyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 89265428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).