3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid

C12H19NO3 — CID 63964404

IUPAC3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESCCC(C)(C)N(C)Cc1ccoc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-5-12(2,3)13(4)8-9-6-7-16-10(9)11(14)15/h6-7H,5,8H2,1-4H3,(H,14,15)
InChIKeyBIUAIRQJPSGFHU-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.60
Rot. Bonds5

About 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid

3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid (PubChem CID 63964404) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid
PubChem CID63964404
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid
SMILESCCC(C)(C)N(C)Cc1ccoc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-5-12(2,3)13(4)8-9-6-7-16-10(9)11(14)15/h6-7H,5,8H2,1-4H3,(H,14,15)
InChIKeyBIUAIRQJPSGFHU-UHFFFAOYSA-N
XLogP2.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

3-[[ethyl(2-methylpropyl)amino]methyl]furan-2-carboxylic acid
CID 43273897
3-[[methyl-(4-methylcyclohexyl)amino]methyl]furan-2-carboxylic acid
CID 61437232
N,2-dimethyl-N-[[2-(propylaminomethyl)furan-3-yl]methyl]butan-2-amine
CID 63964105
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]furan-2-carboxylic acid
CID 55004984
3-(ethoxymethyl)furan-2-carboxylic acid
CID 43153128
3-[[2-ethoxyethyl(ethyl)amino]methyl]furan-2-carboxylic acid
CID 63698086
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
3-[(2-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264402
3-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384
3-[[cyclopropyl(3-methylbutyl)amino]methyl]furan-2-carboxylic acid
CID 78974109
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid (CID 63964404) is 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid is CCC(C)(C)N(C)Cc1ccoc1C(=O)O.
What is the InChIKey of 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is BIUAIRQJPSGFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-12(2,3)13(4)8-9-6-7-16-10(9)11(14)15/h6-7H,5,8H2,1-4H3,(H,14,15).
What are the key properties of 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid?
3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(2-methylbutan-2-yl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63964404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).