2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid

C12H19NO4 — CID 107200663

IUPAC2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid
SMILESCN(CCCCCO)Cc1occc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-13(6-3-2-4-7-14)9-11-10(12(15)16)5-8-17-11/h5,8,14H,2-4,6-7,9H2,1H3,(H,15,16)
InChIKeyHJCQYTAGZGRWMX-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.57
Rot. Bonds8

About 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid

2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 107200663) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid
PubChem CID107200663
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid
SMILESCN(CCCCCO)Cc1occc1C(=O)O
InChIInChI=1S/C12H19NO4/c1-13(6-3-2-4-7-14)9-11-10(12(15)16)5-8-17-11/h5,8,14H,2-4,6-7,9H2,1H3,(H,15,16)
InChIKeyHJCQYTAGZGRWMX-UHFFFAOYSA-N
XLogP1.57
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid (CID 107200663) is 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid is CN(CCCCCO)Cc1occc1C(=O)O.
What is the InChIKey of 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is HJCQYTAGZGRWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-13(6-3-2-4-7-14)9-11-10(12(15)16)5-8-17-11/h5,8,14H,2-4,6-7,9H2,1H3,(H,15,16).
What are the key properties of 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid?
2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxypentyl(methyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 107200663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).