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

C16H19NO4 — CID 103250015

IUPAC2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCCCOc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H19NO4/c1-12-15(16(18)19)10-14(21-12)11-17-8-5-9-20-13-6-3-2-4-7-13/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19)
InChIKeyNLQCRHWLRXSXLI-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.84
Rot. Bonds8

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

2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid (PubChem CID 103250015) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
PubChem CID103250015
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid
SMILESCc1oc(CNCCCOc2ccccc2)cc1C(=O)O
InChIInChI=1S/C16H19NO4/c1-12-15(16(18)19)10-14(21-12)11-17-8-5-9-20-13-6-3-2-4-7-13/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19)
InChIKeyNLQCRHWLRXSXLI-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'}

Analyze 2-methyl-5-[(3-phenoxypropylamino)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

5-[(5-hydroxypentylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 107318240
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
2-methyl-5-[[[2-(2-phenoxyethoxy)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119226219
5-[[(2-chlorophenyl)methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 103232935
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
5-[[2-(5-bromothiophen-2-yl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 114139340
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
2-methyl-5-[[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]methyl]furan-3-carboxylic acid
CID 103263206
2-methyl-5-[(2-methylsulfinylpropylamino)methyl]furan-3-carboxylic acid
CID 103265710
6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid
CID 106904670
2-amino-4-(3-phenoxypropylamino)benzoic acid
CID 104500559

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid (CID 103250015) is 2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid is Cc1oc(CNCCCOc2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid?
The InChIKey is NLQCRHWLRXSXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-15(16(18)19)10-14(21-12)11-17-8-5-9-20-13-6-3-2-4-7-13/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19).
What are the key properties of 2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-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 2-methyl-5-[(3-phenoxypropylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103250015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).