4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid

C16H19NO4 — CID 62274854

IUPAC4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(CCO)Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-12-14(9-15(21-12)16(19)20)11-17(7-8-18)10-13-5-3-2-4-6-13/h2-6,9,18H,7-8,10-11H2,1H3,(H,19,20)
InChIKeyMTZUGZYEDQAOAB-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.28
Rot. Bonds7

About 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid

4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 62274854) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID62274854
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN(CCO)Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-12-14(9-15(21-12)16(19)20)11-17(7-8-18)10-13-5-3-2-4-6-13/h2-6,9,18H,7-8,10-11H2,1H3,(H,19,20)
InChIKeyMTZUGZYEDQAOAB-UHFFFAOYSA-N
XLogP2.28
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2,2-difluoroethyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 107480838
2-[benzyl-[(3,5-dimethylphenyl)methyl]amino]ethanol
CID 60684939
4-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274669
4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 62274684
1-[benzyl(2-hydroxyethyl)amino]propan-2-one
CID 20674857
1-[benzyl(2-hydroxyethyl)amino]-3-methylbutan-2-one
CID 79395191
4-[[benzyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 136513690
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
4-[[benzyl(2-hydroxyethyl)amino]methyl]-N-methylbenzamide
CID 111110287
2-[benzyl-[(3-chloro-2-fluorophenyl)methyl]amino]ethanol
CID 103881517
4-[[2,2-dimethylpropyl(methyl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 55054343
4-[[ethyl(3-hydroxypropyl)amino]methyl]-5-methylfuran-2-carbohydrazide
CID 113469239

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid (CID 62274854) is 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN(CCO)Cc1ccccc1.
What is the InChIKey of 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is MTZUGZYEDQAOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-12-14(9-15(21-12)16(19)20)11-17(7-8-18)10-13-5-3-2-4-6-13/h2-6,9,18H,7-8,10-11H2,1H3,(H,19,20).
What are the key properties of 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(2-hydroxyethyl)amino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 62274854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).