ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate

C14H21NO3 — CID 82353102

IUPACethyl 3-[2-(ethylamino)ethoxymethyl]benzoate
SMILESCCNCCOCc1cccc(C(=O)OCC)c1
InChIInChI=1S/C14H21NO3/c1-3-15-8-9-17-11-12-6-5-7-13(10-12)14(16)18-4-2/h5-7,10,15H,3-4,8-9,11H2,1-2H3
InChIKeyOBHOPZJINJYFIH-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.99
Rot. Bonds8

About ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate

ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate (PubChem CID 82353102) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-(ethylamino)ethoxymethyl]benzoate
PubChem CID82353102
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 3-[2-(ethylamino)ethoxymethyl]benzoate
SMILESCCNCCOCc1cccc(C(=O)OCC)c1
InChIInChI=1S/C14H21NO3/c1-3-15-8-9-17-11-12-6-5-7-13(10-12)14(16)18-4-2/h5-7,10,15H,3-4,8-9,11H2,1-2H3
InChIKeyOBHOPZJINJYFIH-UHFFFAOYSA-N
XLogP1.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353225
methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
CID 176845562
ethyl 3-(aminomethyl)benzoate
CID 15079215
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
diethyl benzene-1,3-dicarboxylate
CID 12491
propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069
ethyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582431
(3-ethoxycarbonylphenyl)methyl 4-methyl-3-(propanoylamino)benzoate
CID 1218695
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
propyl 3-(methoxymethyl)benzoate
CID 78846700
ethyl 3-(4-oxobutyl)benzoate
CID 23468111
propyl 3-[(2-amino-2-methylpropoxy)methyl]benzoate
CID 82353227

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate?
The IUPAC name of ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate (CID 82353102) is ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate.
What is the SMILES notation for ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate?
The canonical SMILES for ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate is CCNCCOCc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate?
The InChIKey is OBHOPZJINJYFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-15-8-9-17-11-12-6-5-7-13(10-12)14(16)18-4-2/h5-7,10,15H,3-4,8-9,11H2,1-2H3.
What are the key properties of ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate?
ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate has a molecular weight of 251.33 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(ethylamino)ethoxymethyl]benzoate is sourced from PubChem (CID 82353102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).