5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid

C13H21NO3 — CID 103246101

IUPAC5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid
SMILESCc1cc(C(C)NCCCCC(=O)O)c(C)o1
InChIInChI=1S/C13H21NO3/c1-9-8-12(11(3)17-9)10(2)14-7-5-4-6-13(15)16/h8,10,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyRQXXYCCNUNPBOW-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.80
Rot. Bonds7

About 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid

5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid (PubChem CID 103246101) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid.

Molecular Properties

Compound Name5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid
PubChem CID103246101
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid
SMILESCc1cc(C(C)NCCCCC(=O)O)c(C)o1
InChIInChI=1S/C13H21NO3/c1-9-8-12(11(3)17-9)10(2)14-7-5-4-6-13(15)16/h8,10,14H,4-7H2,1-3H3,(H,15,16)
InChIKeyRQXXYCCNUNPBOW-UHFFFAOYSA-N
XLogP2.80
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanamide
CID 60864839
methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate
CID 54920642
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine
CID 114333297
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43121361
5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid
CID 103244595
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butan-2-ol
CID 64913851
3-[1-(2,5-dimethylfuran-3-yl)ethylamino]-N'-hydroxypropanimidamide
CID 77031154
1-(2,5-dimethylfuran-3-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981125
2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894802
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
CID 60782598
ethyl 2-[1-(2,5-dimethylfuran-3-yl)ethylamino]acetate
CID 60812257
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536319

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid?
The IUPAC name of 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid (CID 103246101) is 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid.
What is the SMILES notation for 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid?
The canonical SMILES for 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid is Cc1cc(C(C)NCCCCC(=O)O)c(C)o1.
What is the InChIKey of 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid?
The InChIKey is RQXXYCCNUNPBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-8-12(11(3)17-9)10(2)14-7-5-4-6-13(15)16/h8,10,14H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid?
5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid is sourced from PubChem (CID 103246101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).