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

C11H11NO4 — CID 103235122

IUPAC2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNCc1ccco1
InChIInChI=1S/C11H11NO4/c13-11(14)9-3-5-16-10(9)7-12-6-8-2-1-4-15-8/h1-5,12H,6-7H2,(H,13,14)
InChIKeyNIEHZFMDSVESOC-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.86
Rot. Bonds5

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

2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid (PubChem CID 103235122) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
PubChem CID103235122
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CNCc1ccco1
InChIInChI=1S/C11H11NO4/c13-11(14)9-3-5-16-10(9)7-12-6-8-2-1-4-15-8/h1-5,12H,6-7H2,(H,13,14)
InChIKeyNIEHZFMDSVESOC-UHFFFAOYSA-N
XLogP1.86
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2-methylphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103239789
2-[(2-hydroxyethylamino)methyl]furan-3-carboxylic acid
CID 103238234
2-(butylaminomethyl)furan-3-carboxylic acid
CID 103232661
2-[[(5-ethylthiophen-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 106004291
2-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103231836
2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]furan-3-carboxylic acid
CID 106178210
2-[(hexylamino)methyl]furan-3-carboxylic acid
CID 103251782
2-[[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]methyl]furan-3-carboxylic acid
CID 106382356
2-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 103292963
2-[[(1-methylimidazol-2-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103251735
2-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]furan-3-carboxylic acid
CID 103248625
2-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]furan-3-carboxylic acid
CID 103260311

Frequently Asked Questions

What is the IUPAC name of 2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid (CID 103235122) is 2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CNCc1ccco1.
What is the InChIKey of 2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid?
The InChIKey is NIEHZFMDSVESOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-11(14)9-3-5-16-10(9)7-12-6-8-2-1-4-15-8/h1-5,12H,6-7H2,(H,13,14).
What are the key properties of 2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid?
2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid has a molecular weight of 221.21 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(furan-2-ylmethylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103235122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).