5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid

C15H17NO3 — CID 103230800

IUPAC5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-10(12-6-4-3-5-7-12)16-9-13-8-14(15(17)18)19-11(13)2/h3-8,10,16H,9H2,1-2H3,(H,17,18)
InChIKeyQOWYGKYLYWAMMP-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.14
Rot. Bonds5

About 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid

5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid (PubChem CID 103230800) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
PubChem CID103230800
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CNC(C)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-10(12-6-4-3-5-7-12)16-9-13-8-14(15(17)18)19-11(13)2/h3-8,10,16H,9H2,1-2H3,(H,17,18)
InChIKeyQOWYGKYLYWAMMP-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103259185
4-[[1-(3-bromophenyl)ethylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103241334
4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103251242
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260846
4-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 106350966
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[[(1R)-1-cyclopentylethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103260002
4-[[(2-amino-3-phenylpropanoyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 5049229
4-[[[(1R)-1-phenylethyl]amino]methyl]-2-[[[(1S)-1-phenylethyl]amino]methyl]phenol
CID 71178152
N-[(4-methylphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 15945718
4-[(2,6-diethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103248273
5-[1-[(2-ethylphenyl)methylamino]ethyl]furan-2-carboxylic acid
CID 103253263

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid (CID 103230800) is 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid is Cc1oc(C(=O)O)cc1CNC(C)c1ccccc1.
What is the InChIKey of 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid?
The InChIKey is QOWYGKYLYWAMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(12-6-4-3-5-7-12)16-9-13-8-14(15(17)18)19-11(13)2/h3-8,10,16H,9H2,1-2H3,(H,17,18).
What are the key properties of 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid?
5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(1-phenylethylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103230800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).