5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid

C15H17NO3 — CID 104608921

IUPAC5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCC(Cc1ccccc1)NCc1cc(C(=O)O)co1
InChIInChI=1S/C15H17NO3/c1-11(7-12-5-3-2-4-6-12)16-9-14-8-13(10-19-14)15(17)18/h2-6,8,10-11,16H,7,9H2,1H3,(H,17,18)
InChIKeyLUBIZUJBUZVEIJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.70
Rot. Bonds6

About 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid

5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid (PubChem CID 104608921) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
PubChem CID104608921
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
SMILESCC(Cc1ccccc1)NCc1cc(C(=O)O)co1
InChIInChI=1S/C15H17NO3/c1-11(7-12-5-3-2-4-6-12)16-9-14-8-13(10-19-14)15(17)18/h2-6,8,10-11,16H,7,9H2,1H3,(H,17,18)
InChIKeyLUBIZUJBUZVEIJ-UHFFFAOYSA-N
XLogP2.70
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(1-methylsulfonylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608992
5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104827778
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]furan-3-carboxylic acid
CID 113432548
methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 104586048
5-(2-methylpropyl)furan-3-carboxylic acid
CID 127020960
5-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]furan-3-carboxylic acid
CID 104608892
5-[[1-(2,5-difluorophenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104608254
4-[(1-phenylpropan-2-ylamino)methyl]benzamide
CID 63012099
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029
methyl 5-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]furan-3-carboxylate
CID 104586361
(2S)-N-[(5-methylfuran-2-yl)methyl]-1-phenylpropan-2-amine
CID 781905
5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid
CID 104608253

Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid (CID 104608921) is 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid is CC(Cc1ccccc1)NCc1cc(C(=O)O)co1.
What is the InChIKey of 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
The InChIKey is LUBIZUJBUZVEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11(7-12-5-3-2-4-6-12)16-9-14-8-13(10-19-14)15(17)18/h2-6,8,10-11,16H,7,9H2,1H3,(H,17,18).
What are the key properties of 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid?
5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).