2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid

C13H21NO4 — CID 114150251

IUPAC2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid
SMILESCC(C)(CCCO)CNCc1occc1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,5-3-6-15)9-14-8-11-10(12(16)17)4-7-18-11/h4,7,14-15H,3,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyFKRXXKZMUGHDOM-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.87
Rot. Bonds8

About 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid

2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 114150251) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid
PubChem CID114150251
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid
SMILESCC(C)(CCCO)CNCc1occc1C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,5-3-6-15)9-14-8-11-10(12(16)17)4-7-18-11/h4,7,14-15H,3,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyFKRXXKZMUGHDOM-UHFFFAOYSA-N
XLogP1.87
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(Furan-2-ylmethylamino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2362895
2-{[(3-Methyl-furan-2-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 587741
5-{[(5-Methyl-furan-3-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 573327
2-{[(5-Methyl-furan-2-carbonyl)-amino]-methyl}-furan-3-carboxylic acid
CID 768642
2-Piperidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride
CID 2921000
3-(Furan-2-ylmethylamino)-4-(3-methylbut-3-enoxy)-4-oxobutanoic acid
CID 3774232
5-Tert-butyl-2-piperidin-1-ylmethyl-furan-3-carboxylic acid hydrochloride
CID 6603658
2-Methyl-5-morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 586928
2-Morpholin-4-ylmethyl-furan-3-carboxylic acid
CID 806406
5-[(Diethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 1857693
5-tert-Butyl-2-diethylaminomethyl-furan-3-carboxylic acid
CID 602533
5-tert-Butyl-2-[[(2,5-dimethyl-furan-3-carbonyl)-amino]-methyl]-furan-3-carboxylic acid
CID 607227

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid (CID 114150251) is 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid is CC(C)(CCCO)CNCc1occc1C(=O)O.
What is the InChIKey of 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is FKRXXKZMUGHDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,5-3-6-15)9-14-8-11-10(12(16)17)4-7-18-11/h4,7,14-15H,3,5-6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid?
2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 114150251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).