2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid

C13H21NO3 — CID 79476778

IUPAC2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid
SMILESCCC(C)CN(CC)Cc1occc1C(=O)O
InChIInChI=1S/C13H21NO3/c1-4-10(3)8-14(5-2)9-12-11(13(15)16)6-7-17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyJQESDXDBFMTQKW-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.85
Rot. Bonds7

About 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid

2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 79476778) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid
PubChem CID79476778
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid
SMILESCCC(C)CN(CC)Cc1occc1C(=O)O
InChIInChI=1S/C13H21NO3/c1-4-10(3)8-14(5-2)9-12-11(13(15)16)6-7-17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyJQESDXDBFMTQKW-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-cyanopropyl(ethyl)amino]methyl]furan-3-carbohydrazide
CID 63583704
2-(diethylaminomethyl)furan-3-carbohydrazide
CID 63570482
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid
CID 105346105
5-[[ethyl(2-methylbutyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 79478057
2-[[2-methoxyethyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 82951427
2-[[1-cyclopropylethyl(methyl)amino]methyl]furan-3-carboxylic acid
CID 43569345
3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid
CID 43273897
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002
2-butylfuran-3-carboxylic acid
CID 10678677
2-[[1-(3,4-difluorophenyl)ethyl-methylamino]methyl]furan-3-carboxylic acid
CID 146134824
2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 106836382

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid (CID 79476778) is 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid is CCC(C)CN(CC)Cc1occc1C(=O)O.
What is the InChIKey of 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is JQESDXDBFMTQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-10(3)8-14(5-2)9-12-11(13(15)16)6-7-17-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid?
2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 79476778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).