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

C12H19NO3 — CID 103244049

IUPAC3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCCC(C)C(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-8(2)9(3)13-7-10-5-6-16-11(10)12(14)15/h5-6,8-9,13H,4,7H2,1-3H3,(H,14,15)
InChIKeyZJBWVVGEBCWPSJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.50
Rot. Bonds6

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

3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103244049) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103244049
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
SMILESCCC(C)C(C)NCc1ccoc1C(=O)O
InChIInChI=1S/C12H19NO3/c1-4-8(2)9(3)13-7-10-5-6-16-11(10)12(14)15/h5-6,8-9,13H,4,7H2,1-3H3,(H,14,15)
InChIKeyZJBWVVGEBCWPSJ-UHFFFAOYSA-N
XLogP2.50
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103238278
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103248056
3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264913
3-[(4-methylsulfanylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265840
3-[(1-cyclohexylpropylamino)methyl]furan-2-carboxylic acid
CID 103249972
3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 106162250
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080
3-[[(2-methylpropan-2-yl)oxyamino]methyl]furan-2-carboxylic acid
CID 103261384
3-[[[2-(ethoxymethyl)phenyl]methylamino]methyl]furan-2-carboxylic acid
CID 103240283

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid (CID 103244049) is 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid is CCC(C)C(C)NCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is ZJBWVVGEBCWPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-8(2)9(3)13-7-10-5-6-16-11(10)12(14)15/h5-6,8-9,13H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid?
3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103244049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).