5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid

C16H19NO4 — CID 103232742

IUPAC5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1ccc(CCNCc2cc(C)c(C(=O)O)o2)cc1
InChIInChI=1S/C16H19NO4/c1-11-9-14(21-15(11)16(18)19)10-17-8-7-12-3-5-13(20-2)6-4-12/h3-6,9,17H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyRRTIFDPPCORLJJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.63
Rot. Bonds7

About 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid

5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103232742) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103232742
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
SMILESCOc1ccc(CCNCc2cc(C)c(C(=O)O)o2)cc1
InChIInChI=1S/C16H19NO4/c1-11-9-14(21-15(11)16(18)19)10-17-8-7-12-3-5-13(20-2)6-4-12/h3-6,9,17H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyRRTIFDPPCORLJJ-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[(3-phenylpropylamino)methyl]furan-2-carboxylic acid
CID 103239828
5-[[(3-methoxyphenyl)methylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239896
5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
CID 104607952
3-methyl-5-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 103268845
5-[(4-methoxybutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103244324
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
N-(furan-2-ylmethyl)-2-(4-methoxyphenyl)ethanamine;oxalic acid
CID 126477756
N-(1-benzofuran-2-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 29276863
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 17057150
3-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]furan-2-carboxylic acid
CID 114184161
5-[[2-(diethylamino)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103234085
dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333468

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid (CID 103232742) is 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid is COc1ccc(CCNCc2cc(C)c(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is RRTIFDPPCORLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11-9-14(21-15(11)16(18)19)10-17-8-7-12-3-5-13(20-2)6-4-12/h3-6,9,17H,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid?
5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-methoxyphenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103232742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).