5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid

C13H21NO4 — CID 106294457

IUPAC5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCCC(C)(O)CNCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C13H21NO4/c1-4-5-13(3,17)8-14-7-10-6-11(12(15)16)9(2)18-10/h6,14,17H,4-5,7-8H2,1-3H3,(H,15,16)
InChIKeyUWCJJAHGXACYEY-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.93
Rot. Bonds7

About 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid

5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 106294457) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID106294457
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCCCC(C)(O)CNCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C13H21NO4/c1-4-5-13(3,17)8-14-7-10-6-11(12(15)16)9(2)18-10/h6,14,17H,4-5,7-8H2,1-3H3,(H,15,16)
InChIKeyUWCJJAHGXACYEY-UHFFFAOYSA-N
XLogP1.93
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 106149182
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103267771
5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107816717
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494
4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106294451

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid (CID 106294457) is 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid is CCCC(C)(O)CNCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is UWCJJAHGXACYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-5-13(3,17)8-14-7-10-6-11(12(15)16)9(2)18-10/h6,14,17H,4-5,7-8H2,1-3H3,(H,15,16).
What are the key properties of 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 106294457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).