2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid

C12H19NO4 — CID 103242710

IUPAC2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
SMILESCCCCOCCNCc1occc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-3-6-16-8-5-13-9-11-10(12(14)15)4-7-17-11/h4,7,13H,2-3,5-6,8-9H2,1H3,(H,14,15)
InChIKeyFPWDKWCNUXCPDH-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.88
Rot. Bonds9

About 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid

2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid (PubChem CID 103242710) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
PubChem CID103242710
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid
SMILESCCCCOCCNCc1occc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-2-3-6-16-8-5-13-9-11-10(12(14)15)4-7-17-11/h4,7,13H,2-3,5-6,8-9H2,1H3,(H,14,15)
InChIKeyFPWDKWCNUXCPDH-UHFFFAOYSA-N
XLogP1.88
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
2-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]furan-3-carboxylic acid
CID 106238447
2-[[2-(2-methylpropoxy)ethylamino]methyl]furan-3-carboxylic acid
CID 103267603
2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
2-(hexoxymethyl)furan-3-carboxylic acid
CID 43477530
2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid
CID 103250437
2-butylfuran-3-carboxylic acid
CID 10678677
2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 106004291
2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]furan-3-carboxylic acid
CID 103250212
2-[(heptan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103247314
4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103242705

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid (CID 103242710) is 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid is CCCCOCCNCc1occc1C(=O)O.
What is the InChIKey of 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid?
The InChIKey is FPWDKWCNUXCPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-3-6-16-8-5-13-9-11-10(12(14)15)4-7-17-11/h4,7,13H,2-3,5-6,8-9H2,1H3,(H,14,15).
What are the key properties of 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid?
2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxyethylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103242710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).