5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid

C13H21NO3 — CID 103244167

IUPAC5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
SMILESCCC(NC(C)c1ccc(C(=O)O)o1)C(C)C
InChIInChI=1S/C13H21NO3/c1-5-10(8(2)3)14-9(4)11-6-7-12(17-11)13(15)16/h6-10,14H,5H2,1-4H3,(H,15,16)
InChIKeyAIVWCMQNVRAFLN-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.06
Rot. Bonds6

About 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid

5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid (PubChem CID 103244167) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
PubChem CID103244167
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
SMILESCCC(NC(C)c1ccc(C(=O)O)o1)C(C)C
InChIInChI=1S/C13H21NO3/c1-5-10(8(2)3)14-9(4)11-6-7-12(17-11)13(15)16/h6-10,14H,5H2,1-4H3,(H,15,16)
InChIKeyAIVWCMQNVRAFLN-UHFFFAOYSA-N
XLogP3.06
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(pentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 103231116
5-[1-(2-ethylbutylamino)ethyl]furan-2-carboxylic acid
CID 103267053
5-[1-(1-cyclohexylpropylamino)ethyl]furan-2-carboxylic acid
CID 103249989
5-[1-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]ethyl]furan-2-carboxylic acid
CID 103262559
5-[1-(3-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid
CID 106330201
5-[1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]ethyl]furan-2-carboxylic acid
CID 103257201
5-(1-bromoethyl)furan-2-carboxylic acid
CID 174249698
5-[1-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]ethyl]furan-2-carboxylic acid
CID 107866396
5-[1-(2-methylpropoxyamino)ethyl]furan-2-carboxylic acid
CID 103261589
5-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]furan-2-carboxylic acid
CID 103258552
5-[1-[(2-ethylphenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103253263
5-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]furan-2-carboxylic acid
CID 103246849

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid (CID 103244167) is 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid is CCC(NC(C)c1ccc(C(=O)O)o1)C(C)C.
What is the InChIKey of 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid?
The InChIKey is AIVWCMQNVRAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-10(8(2)3)14-9(4)11-6-7-12(17-11)13(15)16/h6-10,14H,5H2,1-4H3,(H,15,16).
What are the key properties of 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid?
5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-methylpentan-3-ylamino)ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 103244167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).