4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid

C13H21NO4 — CID 107853711

IUPAC4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCCCCCO
InChIInChI=1S/C13H21NO4/c1-10-11(8-12(18-10)13(16)17)9-14-6-4-2-3-5-7-15/h8,14-15H,2-7,9H2,1H3,(H,16,17)
InChIKeyJMRYQHCEPITBIP-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.93
Rot. Bonds9

About 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid

4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 107853711) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID107853711
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCCCCCO
InChIInChI=1S/C13H21NO4/c1-10-11(8-12(18-10)13(16)17)9-14-6-4-2-3-5-7-15/h8,14-15H,2-7,9H2,1H3,(H,16,17)
InChIKeyJMRYQHCEPITBIP-UHFFFAOYSA-N
XLogP1.93
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-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

5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 114139246
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103230112
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103263294
4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
CID 103235548
5-methyl-4-[(2-prop-2-enylsulfanylethylamino)methyl]furan-2-carboxylic acid
CID 106429866
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487

Frequently Asked Questions

What is the IUPAC name of 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid (CID 107853711) is 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNCCCCCCO.
What is the InChIKey of 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is JMRYQHCEPITBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-10-11(8-12(18-10)13(16)17)9-14-6-4-2-3-5-7-15/h8,14-15H,2-7,9H2,1H3,(H,16,17).
What are the key properties of 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid?
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 107853711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).