5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid

C13H21NO3 — CID 20992998

IUPAC5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid
SMILESCCCCN(CC)C(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-4-6-9-14(5-2)10(3)11-7-8-12(17-11)13(15)16/h7-8,10H,4-6,9H2,1-3H3,(H,15,16)
InChIKeyIIWFNXJKBWAPBA-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.16
Rot. Bonds7

About 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid

5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid (PubChem CID 20992998) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid
PubChem CID20992998
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid
SMILESCCCCN(CC)C(C)c1ccc(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-4-6-9-14(5-2)10(3)11-7-8-12(17-11)13(15)16/h7-8,10H,4-6,9H2,1-3H3,(H,15,16)
InChIKeyIIWFNXJKBWAPBA-UHFFFAOYSA-N
XLogP3.16
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(dibutylamino)ethyl]furan-2-carboxylic acid
CID 22686704
5-[1-(dipropylamino)ethyl]furan-2-carboxylic acid
CID 20986641
5-[1-[bis(2-amino-2-oxoethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090734
5-(1-hydroxypentyl)furan-2-carboxylic acid
CID 103691557
5-[1-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]ethyl]furan-2-carboxylic acid
CID 79090150
5-[1-[butan-2-yl(ethyl)amino]ethyl]furan-2-carboxylic acid
CID 79083835
5-(1-hydroxyheptyl)furan-2-carboxylic acid
CID 12718415
5-[butyl(ethyl)amino]furan-2-carboxylic acid
CID 62205838
5-[1-[bis(cyclopropylmethyl)amino]ethyl]furan-2-carboxylic acid
CID 79090935
5-[1-(3-aminopropylsulfanyl)ethyl]furan-2-carboxylic acid
CID 79083738
methyl 5-[1-[butyl(methyl)amino]ethyl]furan-2-carboxylate
CID 112726846
5-(1-aminobutyl)furan-2-carboxylic acid
CID 55292890

Frequently Asked Questions

What is the IUPAC name of 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid (CID 20992998) is 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid is CCCCN(CC)C(C)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid?
The InChIKey is IIWFNXJKBWAPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-6-9-14(5-2)10(3)11-7-8-12(17-11)13(15)16/h7-8,10H,4-6,9H2,1-3H3,(H,15,16).
What are the key properties of 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid?
5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[butyl(ethyl)amino]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 20992998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).