5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid

C12H19NO3 — CID 62268700

IUPAC5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid
SMILESCCC(CC)N(C)Cc1cc(C(=O)O)co1
InChIInChI=1S/C12H19NO3/c1-4-10(5-2)13(3)7-11-6-9(8-16-11)12(14)15/h6,8,10H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyAOUGGXLHUQOMEU-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.60
Rot. Bonds6

About 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid

5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid (PubChem CID 62268700) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid
PubChem CID62268700
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid
SMILESCCC(CC)N(C)Cc1cc(C(=O)O)co1
InChIInChI=1S/C12H19NO3/c1-4-10(5-2)13(3)7-11-6-9(8-16-11)12(14)15/h6,8,10H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyAOUGGXLHUQOMEU-UHFFFAOYSA-N
XLogP2.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[ethyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 62267286
5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-3-carboxylic acid
CID 62268004
5-[[methyl(2-methylsulfanylethyl)amino]methyl]furan-3-carboxylic acid
CID 112661456
5-[[cyclopentyl(methyl)amino]methyl]furan-3-carboxylic acid
CID 62267288
5-(2-methylpropyl)furan-3-carboxylic acid
CID 127020960
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
5-[[methyl(thiophen-3-ylmethyl)amino]methyl]furan-3-carboxylic acid
CID 62268165
5-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]furan-3-carboxylic acid
CID 62269958
5-(hydroxymethyl)furan-3-carboxylic acid
CID 15422126
5-[[cyclopentylmethyl(methyl)amino]methyl]furan-3-carboxylic acid
CID 63631786
5-[[propyl(2,2,2-trifluoroethyl)amino]methyl]furan-3-carboxylic acid
CID 62268888
5-[[cyclopropyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 62267649

Frequently Asked Questions

What is the IUPAC name of 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid (CID 62268700) is 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid is CCC(CC)N(C)Cc1cc(C(=O)O)co1.
What is the InChIKey of 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is AOUGGXLHUQOMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-10(5-2)13(3)7-11-6-9(8-16-11)12(14)15/h6,8,10H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid?
5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 62268700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).