5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid

C12H19NO4 — CID 103266503

IUPAC5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCOC(C)C
InChIInChI=1S/C12H19NO4/c1-8(2)16-5-4-13-7-10-6-11(12(14)15)17-9(10)3/h6,8,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyHWLYUWCBZGCVQX-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.80
Rot. Bonds7

About 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid

5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid (PubChem CID 103266503) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
PubChem CID103266503
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCOC(C)C
InChIInChI=1S/C12H19NO4/c1-8(2)16-5-4-13-7-10-6-11(12(14)15)17-9(10)3/h6,8,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyHWLYUWCBZGCVQX-UHFFFAOYSA-N
XLogP1.80
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103230112
4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
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-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
4-[[(4-hydroxycyclohexyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106137095
4-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103263294
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260846
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-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid (CID 103266503) is 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNCCOC(C)C.
What is the InChIKey of 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid?
The InChIKey is HWLYUWCBZGCVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)16-5-4-13-7-10-6-11(12(14)15)17-9(10)3/h6,8,13H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid?
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103266503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).