methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate

C13H21NO4 — CID 104586125

IUPACmethyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate
SMILESCCCCOCCNCc1cc(C(=O)OC)co1
InChIInChI=1S/C13H21NO4/c1-3-4-6-17-7-5-14-9-12-8-11(10-18-12)13(15)16-2/h8,10,14H,3-7,9H2,1-2H3
InChIKeyANBBVXLTMHXZKC-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.97
Rot. Bonds9

About methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate

methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate (PubChem CID 104586125) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate
PubChem CID104586125
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate
SMILESCCCCOCCNCc1cc(C(=O)OC)co1
InChIInChI=1S/C13H21NO4/c1-3-4-6-17-7-5-14-9-12-8-11(10-18-12)13(15)16-2/h8,10,14H,3-7,9H2,1-2H3
InChIKeyANBBVXLTMHXZKC-UHFFFAOYSA-N
XLogP1.97
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-3-carboxylate
CID 104585806
methyl 5-[(2-cyclopropylethylamino)methyl]furan-3-carboxylate
CID 104586453
methyl 5-[[3-(furan-2-ylmethoxy)propylamino]methyl]furan-3-carboxylate
CID 104585866
methyl 5-[(3-cyclohexyloxypropylamino)methyl]furan-3-carboxylate
CID 104585865
methyl 5-[(2-cyanoethylamino)methyl]furan-3-carboxylate
CID 104608135
methyl 5-[[[3-(dimethylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586143
methyl 5-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]furan-3-carboxylate
CID 104586166
methyl 5-[(2-sulfamoylethylamino)methyl]furan-3-carboxylate
CID 104608224
methyl 5-[[2-(ethylsulfamoyl)ethylamino]methyl]furan-3-carboxylate
CID 104586193
methyl 5-[[2-(oxolan-2-yl)ethylamino]methyl]furan-3-carboxylate
CID 104585942
methyl 5-[[[3-(cyclopropylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylate
CID 104586101
methyl 5-ethylfuran-3-carboxylate
CID 23661323

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate?
The IUPAC name of methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate (CID 104586125) is methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate?
The canonical SMILES for methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate is CCCCOCCNCc1cc(C(=O)OC)co1.
What is the InChIKey of methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate?
The InChIKey is ANBBVXLTMHXZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-4-6-17-7-5-14-9-12-8-11(10-18-12)13(15)16-2/h8,10,14H,3-7,9H2,1-2H3.
What are the key properties of methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate?
methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate is sourced from PubChem (CID 104586125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).