5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid

C13H13NO4 — CID 63316697

IUPAC5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cccc(CO)c2)o1
InChIInChI=1S/C13H13NO4/c15-8-9-2-1-3-10(6-9)14-7-11-4-5-12(18-11)13(16)17/h1-6,14-15H,7-8H2,(H,16,17)
InChIKeyPSIPXMCVPNVADG-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.08
Rot. Bonds5

About 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid

5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid (PubChem CID 63316697) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
PubChem CID63316697
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cccc(CO)c2)o1
InChIInChI=1S/C13H13NO4/c15-8-9-2-1-3-10(6-9)14-7-11-4-5-12(18-11)13(16)17/h1-6,14-15H,7-8H2,(H,16,17)
InChIKeyPSIPXMCVPNVADG-UHFFFAOYSA-N
XLogP2.08
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
5-[[3-(cyanomethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63317142
[3-[[5-(2-methylcyclopropyl)furan-2-yl]methylamino]phenyl]methanol
CID 43715050
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]phenol
CID 64578022
5-[(thiophen-3-ylamino)methyl]furan-2-carboxylic acid
CID 66350799
5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
CID 63316911
[3-[[5-(hydroxymethyl)furan-2-yl]methylamino]phenyl]urea
CID 64591407
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid
CID 55204890
5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 114051655
N-[[5-(anilinomethyl)furan-2-yl]methyl]aniline
CID 155545508

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid (CID 63316697) is 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2cccc(CO)c2)o1.
What is the InChIKey of 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid?
The InChIKey is PSIPXMCVPNVADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-8-9-2-1-3-10(6-9)14-7-11-4-5-12(18-11)13(16)17/h1-6,14-15H,7-8H2,(H,16,17).
What are the key properties of 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid?
5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63316697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).