5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid

C16H19NO4 — CID 103250021

IUPAC5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCCOc1ccccc1
InChIInChI=1S/C16H19NO4/c1-12-13(10-15(21-12)16(18)19)11-17-8-5-9-20-14-6-3-2-4-7-14/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19)
InChIKeyQKILNHLGGASONS-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.84
Rot. Bonds8

About 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid

5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid (PubChem CID 103250021) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
PubChem CID103250021
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCCCOc1ccccc1
InChIInChI=1S/C16H19NO4/c1-12-13(10-15(21-12)16(18)19)11-17-8-5-9-20-14-6-3-2-4-7-14/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19)
InChIKeyQKILNHLGGASONS-UHFFFAOYSA-N
XLogP2.84
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.84
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

2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
CID 103250015
5-methyl-4-(2-phenoxyethoxymethyl)furan-2-carboxylic acid
CID 62274131
4-[(6-hydroxyhexylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 107853711
4-[(2-ethoxyethylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103230112
4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103240004
5-methyl-4-[(2-propan-2-yloxyethylamino)methyl]furan-2-carboxylic acid
CID 103266503
5-methyl-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]furan-2-carboxylic acid
CID 114139246
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
4-[[2-(2-amino-2-oxoethoxy)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 106238468
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
CID 103235548
5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103240937

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid (CID 103250021) is 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNCCCOc1ccccc1.
What is the InChIKey of 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid?
The InChIKey is QKILNHLGGASONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-13(10-15(21-12)16(18)19)11-17-8-5-9-20-14-6-3-2-4-7-14/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19).
What are the key properties of 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid?
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103250021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).