2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid

C15H17NO3 — CID 103236549

IUPAC2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid
SMILESCC(C)c1cccc(NCc2occc2C(=O)O)c1
InChIInChI=1S/C15H17NO3/c1-10(2)11-4-3-5-12(8-11)16-9-14-13(15(17)18)6-7-19-14/h3-8,10,16H,9H2,1-2H3,(H,17,18)
InChIKeyFNMANWISXIPHPG-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.71
Rot. Bonds5

About 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid

2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid (PubChem CID 103236549) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid
PubChem CID103236549
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid
SMILESCC(C)c1cccc(NCc2occc2C(=O)O)c1
InChIInChI=1S/C15H17NO3/c1-10(2)11-4-3-5-12(8-11)16-9-14-13(15(17)18)6-7-19-14/h3-8,10,16H,9H2,1-2H3,(H,17,18)
InChIKeyFNMANWISXIPHPG-UHFFFAOYSA-N
XLogP3.71
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172
2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259212
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
2-[(4-iodoanilino)methyl]furan-3-carboxylic acid
CID 103236756
6-[(3-propan-2-ylanilino)methyl]pyridine-2-carboxylic acid
CID 106904433
2-[(4-methylsulfonylanilino)methyl]furan-3-carboxylic acid
CID 103233929
2-[[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]methyl]furan-3-carboxylic acid
CID 103262470
2-[(2-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 114264135
methyl 2-(3-propan-2-ylanilino)acetate
CID 20824069
N-[(2-ethylphenyl)methyl]-3-propan-2-ylaniline
CID 63421353
2-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103265787
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103253069

Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid (CID 103236549) is 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid is CC(C)c1cccc(NCc2occc2C(=O)O)c1.
What is the InChIKey of 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid?
The InChIKey is FNMANWISXIPHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(2)11-4-3-5-12(8-11)16-9-14-13(15(17)18)6-7-19-14/h3-8,10,16H,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid?
2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-ylanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 103236549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).