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

C16H19NO3 — CID 62274485

IUPAC5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(CN(C)Cc2cc(C(=O)O)oc2C)cc1
InChIInChI=1S/C16H19NO3/c1-11-4-6-13(7-5-11)9-17(3)10-14-8-15(16(18)19)20-12(14)2/h4-8H,9-10H2,1-3H3,(H,18,19)
InChIKeyYIMLEQILFHIBAP-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.23
Rot. Bonds5

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

5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 62274485) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
PubChem CID62274485
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid
SMILESCc1ccc(CN(C)Cc2cc(C(=O)O)oc2C)cc1
InChIInChI=1S/C16H19NO3/c1-11-4-6-13(7-5-11)9-17(3)10-14-8-15(16(18)19)20-12(14)2/h4-8H,9-10H2,1-3H3,(H,18,19)
InChIKeyYIMLEQILFHIBAP-UHFFFAOYSA-N
XLogP3.23
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 55054343
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
N-[[5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]ethanamine
CID 62419799
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 43473283
4-[(2,2-dimethylhydrazinyl)methyl]-5-methylfuran-2-carboxylic acid
CID 103260997
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274854
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
4-[(2,5-dimethylanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103234879
N-[[2-methyl-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-3-yl]methyl]ethanamine
CID 62419219
5-methyl-4-[[methyl-(2-methyloxolan-3-yl)amino]methyl]furan-2-carboxylic acid
CID 82739295

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid (CID 62274485) is 5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid is Cc1ccc(CN(C)Cc2cc(C(=O)O)oc2C)cc1.
What is the InChIKey of 5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is YIMLEQILFHIBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-4-6-13(7-5-11)9-17(3)10-14-8-15(16(18)19)20-12(14)2/h4-8H,9-10H2,1-3H3,(H,18,19).
What are the key properties of 5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid?
5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 62274485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).