methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate

C13H21NO3 — CID 54920642

IUPACmethyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1cc(C)oc1C
InChIInChI=1S/C13H21NO3/c1-9-8-12(11(3)17-9)10(2)14-7-5-6-13(15)16-4/h8,10,14H,5-7H2,1-4H3
InChIKeySLWKFEYLMFFTOS-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.50
Rot. Bonds6

About methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate

methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate (PubChem CID 54920642) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate
PubChem CID54920642
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate
SMILESCOC(=O)CCCNC(C)c1cc(C)oc1C
InChIInChI=1S/C13H21NO3/c1-9-8-12(11(3)17-9)10(2)14-7-5-6-13(15)16-4/h8,10,14H,5-7H2,1-4H3
InChIKeySLWKFEYLMFFTOS-UHFFFAOYSA-N
XLogP2.50
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate 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

4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanamide
CID 60864839
5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid
CID 103246101
ethyl 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]acetate
CID 60812257
methyl 4-[1-(2-hydroxy-5-methylphenyl)ethylamino]butanoate
CID 60782435
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butan-2-ol
CID 64913851
methyl 4-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butanoate
CID 81388086
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43121361
3-[1-(2,5-dimethylfuran-3-yl)ethylamino]-N'-hydroxypropanimidamide
CID 77031154
methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
CID 60694137
1-(2,5-dimethylfuran-3-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981125
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate?
The IUPAC name of methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate (CID 54920642) is methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate is COC(=O)CCCNC(C)c1cc(C)oc1C.
What is the InChIKey of methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate?
The InChIKey is SLWKFEYLMFFTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-8-12(11(3)17-9)10(2)14-7-5-6-13(15)16-4/h8,10,14H,5-7H2,1-4H3.
What are the key properties of methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate?
methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate has a molecular weight of 239.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate is sourced from PubChem (CID 54920642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).