5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid

C15H25NO3 — CID 107816717

IUPAC5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCCCCC(CC)CNCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C15H25NO3/c1-4-6-7-12(5-2)9-16-10-13-8-14(15(17)18)11(3)19-13/h8,12,16H,4-7,9-10H2,1-3H3,(H,17,18)
InChIKeyQXTKVPKFYRZGPO-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.59
Rot. Bonds9

About 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid

5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 107816717) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID107816717
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCCCCC(CC)CNCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C15H25NO3/c1-4-6-7-12(5-2)9-16-10-13-8-14(15(17)18)11(3)19-13/h8,12,16H,4-7,9-10H2,1-3H3,(H,17,18)
InChIKeyQXTKVPKFYRZGPO-UHFFFAOYSA-N
XLogP3.59
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3-amino-3-oxopropyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103238811
2-ethyl-N-[(5-iodofuran-2-yl)methyl]hexan-1-amine
CID 43767472
2-methyl-5-[(4-methylpentanoylamino)methyl]furan-3-carboxylic acid
CID 54907438
2-methyl-5-[[[3-(methylamino)-3-oxopropyl]amino]methyl]furan-3-carboxylic acid
CID 103245932
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 103230898
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-(2-ethylhexyl)urea
CID 42954143
5-(butylsulfinylmethyl)-2-methylfuran-3-carboxylic acid
CID 61302575
2-methyl-5-[[[(2S,3R)-3-methyl-2-phenylpentanoyl]amino]methyl]furan-3-carboxylic acid
CID 97191871
6-[(2-ethylhexylamino)methyl]pyridine-3-carboxylic acid
CID 107816753
dihydroxy(dioxo)molybdenum;2-ethyl-N-(2-ethylhexyl)hexan-1-amine
CID 87301269
octakis(dihydroxy(dioxo)molybdenum);2-ethyl-N-(2-ethylhexyl)hexan-1-amine
CID 173007117

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid (CID 107816717) is 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid is CCCCC(CC)CNCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is QXTKVPKFYRZGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-4-6-7-12(5-2)9-16-10-13-8-14(15(17)18)11(3)19-13/h8,12,16H,4-7,9-10H2,1-3H3,(H,17,18).
What are the key properties of 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid?
5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylhexylamino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 107816717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).