4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid

C16H19NO4 — CID 103240004

IUPAC4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCCOc1cccc(CNCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C16H19NO4/c1-3-20-14-6-4-5-12(7-14)9-17-10-13-8-15(16(18)19)21-11(13)2/h4-8,17H,3,9-10H2,1-2H3,(H,18,19)
InChIKeySQYQZGJWQOQMDJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.97
Rot. Bonds7

About 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid

4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 103240004) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID103240004
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
SMILESCCOc1cccc(CNCc2cc(C(=O)O)oc2C)c1
InChIInChI=1S/C16H19NO4/c1-3-20-14-6-4-5-12(7-14)9-17-10-13-8-15(16(18)19)21-11(13)2/h4-8,17H,3,9-10H2,1-2H3,(H,18,19)
InChIKeySQYQZGJWQOQMDJ-UHFFFAOYSA-N
XLogP2.97
TPSA71.70 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 ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-ethoxyanilino)methyl]-5-methylfuran-2-carboxylic acid
CID 103245688
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
5-methyl-4-[(3-phenoxypropylamino)methyl]furan-2-carboxylic acid
CID 103250021
4-[[(3,4-difluorophenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103244446
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol
CID 63324515
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxyphenyl)methanamine;hydrochloride
CID 17291871
1-(3-ethoxyphenyl)-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 60776548
4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 60873721
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-ethoxyphenyl)methanamine
CID 18437826
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150
4-[[(3-ethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103240021

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid (CID 103240004) is 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid is CCOc1cccc(CNCc2cc(C(=O)O)oc2C)c1.
What is the InChIKey of 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is SQYQZGJWQOQMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-20-14-6-4-5-12(7-14)9-17-10-13-8-15(16(18)19)21-11(13)2/h4-8,17H,3,9-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid?
4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103240004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).