5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid

C17H21NO3 — CID 103240937

IUPAC5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCC(C)(C)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-12-13(9-15(21-12)16(19)20)10-18-11-17(2,3)14-7-5-4-6-8-14/h4-9,18H,10-11H2,1-3H3,(H,19,20)
InChIKeyFOCJYASJIYYZOL-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.35
Rot. Bonds6

About 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid

5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid (PubChem CID 103240937) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
PubChem CID103240937
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNCC(C)(C)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-12-13(9-15(21-12)16(19)20)10-18-11-17(2,3)14-7-5-4-6-8-14/h4-9,18H,10-11H2,1-3H3,(H,19,20)
InChIKeyFOCJYASJIYYZOL-UHFFFAOYSA-N
XLogP3.35
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-[[(2-methyl-2-thiophen-2-ylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103257600
5-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317709
5-methyl-4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103265349
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 114156102
4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103261487
4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103244446
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
CID 103230800
4-methyl-2-[[(2-methyl-2-phenylpropyl)amino]methyl]phenol
CID 63324952
N-[(4-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 55193502
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
CID 103235548

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid (CID 103240937) is 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNCC(C)(C)c1ccccc1.
What is the InChIKey of 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid?
The InChIKey is FOCJYASJIYYZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-13(9-15(21-12)16(19)20)10-18-11-17(2,3)14-7-5-4-6-8-14/h4-9,18H,10-11H2,1-3H3,(H,19,20).
What are the key properties of 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid?
5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103240937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).