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

C15H17NO3 — CID 114264135

IUPAC2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCC(C)(NCc1occc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-15(2,11-6-4-3-5-7-11)16-10-13-12(14(17)18)8-9-19-13/h3-9,16H,10H2,1-2H3,(H,17,18)
InChIKeyRLBQEIXPZBKWQX-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.00
Rot. Bonds5

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

2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 114264135) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
PubChem CID114264135
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCC(C)(NCc1occc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-15(2,11-6-4-3-5-7-11)16-10-13-12(14(17)18)8-9-19-13/h3-9,16H,10H2,1-2H3,(H,17,18)
InChIKeyRLBQEIXPZBKWQX-UHFFFAOYSA-N
XLogP3.00
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid (CID 114264135) is 2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid is CC(C)(NCc1occc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is RLBQEIXPZBKWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2,11-6-4-3-5-7-11)16-10-13-12(14(17)18)8-9-19-13/h3-9,16H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 114264135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).