2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid

C12H19NO3 — CID 103230898

IUPAC2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCCC(C)(C)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C12H19NO3/c1-5-12(3,4)13-7-9-6-10(11(14)15)8(2)16-9/h6,13H,5,7H2,1-4H3,(H,14,15)
InChIKeyDDERLJACYWGREH-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.56
Rot. Bonds5

About 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid

2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 103230898) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
PubChem CID103230898
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCCC(C)(C)NCc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C12H19NO3/c1-5-12(3,4)13-7-9-6-10(11(14)15)8(2)16-9/h6,13H,5,7H2,1-4H3,(H,14,15)
InChIKeyDDERLJACYWGREH-UHFFFAOYSA-N
XLogP2.56
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(4-hydroxy-2-methylbutan-2-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103267771
methyl 2-methyl-5-[(3-methylpentan-3-ylamino)methyl]furan-3-carboxylate
CID 113253716
5-[[(2-hydroxy-2-methylpentyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 106294457
5-[(4-ethylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103235795
2-methyl-5-[[(3-methylpyrazin-2-yl)amino]methyl]furan-3-carboxylic acid
CID 83063021
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
2-methyl-5-[(2,4,5-trifluoroanilino)methyl]furan-3-carboxylic acid
CID 103249556
5-[[(5-tert-butyl-1,2-oxazole-3-carbonyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226259
2-methyl-5-[(methylsulfamoylamino)methyl]furan-3-carboxylic acid
CID 114805755
2-methyl-5-[(prop-2-enoylamino)methyl]furan-3-carboxylic acid
CID 61025083
5-[[(3-ethyl-1,2,4-thiadiazol-5-yl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 65270189
5-[[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 119226494

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid (CID 103230898) is 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid is CCC(C)(C)NCc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is DDERLJACYWGREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-12(3,4)13-7-9-6-10(11(14)15)8(2)16-9/h6,13H,5,7H2,1-4H3,(H,14,15).
What are the key properties of 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid?
2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-methylbutan-2-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103230898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).