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

C12H15NO3 — CID 103252064

IUPAC3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
SMILESC#CC(C)(C)NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C12H15NO3/c1-5-12(3,4)13-7-9-6-8(2)10(16-9)11(14)15/h1,6,13H,7H2,2-4H3,(H,14,15)
InChIKeyBFSHSOYEJDVXJG-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.79
Rot. Bonds4

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

3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103252064) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103252064
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
SMILESC#CC(C)(C)NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C12H15NO3/c1-5-12(3,4)13-7-9-6-8(2)10(16-9)11(14)15/h1,6,13H,7H2,2-4H3,(H,14,15)
InChIKeyBFSHSOYEJDVXJG-UHFFFAOYSA-N
XLogP1.79
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103462758
5-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 106149092
3-methyl-5-[(naphthalen-1-ylamino)methyl]furan-2-carboxylic acid
CID 103231536
5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
3-methyl-5-[(oxetan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103256862
5-[(2-amino-2-methylpropyl)sulfanylmethyl]-3-methylfuran-2-carboxylic acid
CID 66229668
3-methyl-5-[(2,3,4-trifluoroanilino)methyl]furan-2-carboxylic acid
CID 103232788
3-methyl-5-[[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]furan-2-carboxylic acid
CID 103262594
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
5-[(2-cyclopentylethylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103240042

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid (CID 103252064) is 3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid is C#CC(C)(C)NCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is BFSHSOYEJDVXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-5-12(3,4)13-7-9-6-8(2)10(16-9)11(14)15/h1,6,13H,7H2,2-4H3,(H,14,15).
What are the key properties of 3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid?
3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(2-methylbut-3-yn-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103252064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).