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

C16H19NO3 — CID 103239828

IUPAC3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
SMILESCc1cc(CNCCCc2ccccc2)oc1C(=O)O
InChIInChI=1S/C16H19NO3/c1-12-10-14(20-15(12)16(18)19)11-17-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19)
InChIKeyHSTRJRGXEWLFGR-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.01
Rot. Bonds7

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

3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid (PubChem CID 103239828) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
PubChem CID103239828
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
SMILESCc1cc(CNCCCc2ccccc2)oc1C(=O)O
InChIInChI=1S/C16H19NO3/c1-12-10-14(20-15(12)16(18)19)11-17-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19)
InChIKeyHSTRJRGXEWLFGR-UHFFFAOYSA-N
XLogP3.01
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[(3-phenylpropylamino)methyl]furan-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-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103232742
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239896
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
3-methyl-5-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103268845
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103240042
3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 114184161
5-(benzylsulfanylmethyl)-3-methylfuran-2-carboxylic acid
CID 43620874
5-[[2-[ethyl(propyl)amino]ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 114133673
3-methyl-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103247021

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid (CID 103239828) is 3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid is Cc1cc(CNCCCc2ccccc2)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid?
The InChIKey is HSTRJRGXEWLFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-10-14(20-15(12)16(18)19)11-17-9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10,17H,5,8-9,11H2,1H3,(H,18,19).
What are the key properties of 3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid?
3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103239828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).