2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid

C17H21NO3 — CID 104548913

IUPAC2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid
SMILESCCc1ccc(CN(C)CCc2ccccc2C(=O)O)o1
InChIInChI=1S/C17H21NO3/c1-3-14-8-9-15(21-14)12-18(2)11-10-13-6-4-5-7-16(13)17(19)20/h4-9H,3,10-12H2,1-2H3,(H,19,20)
InChIKeyTWSHMZGYPCBSGV-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.21
Rot. Bonds7

About 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid

2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid (PubChem CID 104548913) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid
PubChem CID104548913
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid
SMILESCCc1ccc(CN(C)CCc2ccccc2C(=O)O)o1
InChIInChI=1S/C17H21NO3/c1-3-14-8-9-15(21-14)12-18(2)11-10-13-6-4-5-7-16(13)17(19)20/h4-9H,3,10-12H2,1-2H3,(H,19,20)
InChIKeyTWSHMZGYPCBSGV-UHFFFAOYSA-N
XLogP3.21
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic 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

2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548852
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
2-[2-[[(E)-but-2-enyl]-methylamino]ethyl]benzoic acid
CID 104548854
2-[2-[(3-fluorophenyl)methyl-methylamino]ethyl]benzoic acid
CID 104548693
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzoic acid
CID 104548782
2-ethylbenzoic acid;tungsten
CID 23518478
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
CID 104548761

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid (CID 104548913) is 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid is CCc1ccc(CN(C)CCc2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid?
The InChIKey is TWSHMZGYPCBSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-14-8-9-15(21-14)12-18(2)11-10-13-6-4-5-7-16(13)17(19)20/h4-9H,3,10-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid?
2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-ethylfuran-2-yl)methyl-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 104548913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).