3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid

C15H17NO4 — CID 103243428

IUPAC3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1cccc(OCCNCc2ccoc2C(=O)O)c1
InChIInChI=1S/C15H17NO4/c1-11-3-2-4-13(9-11)19-8-6-16-10-12-5-7-20-14(12)15(17)18/h2-5,7,9,16H,6,8,10H2,1H3,(H,17,18)
InChIKeyUZNFWHATBFGJTR-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.45
Rot. Bonds7

About 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid

3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid (PubChem CID 103243428) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid
PubChem CID103243428
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1cccc(OCCNCc2ccoc2C(=O)O)c1
InChIInChI=1S/C15H17NO4/c1-11-3-2-4-13(9-11)19-8-6-16-10-12-5-7-20-14(12)15(17)18/h2-5,7,9,16H,6,8,10H2,1H3,(H,17,18)
InChIKeyUZNFWHATBFGJTR-UHFFFAOYSA-N
XLogP2.45
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.45
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-(benzenesulfonylmethyl)-N-[2-(3-methylphenoxy)ethyl]furan-2-carboxamide
CID 46665187
3-[[2-(2-hydroxyethoxy)ethylamino]methyl]furan-2-carboxylic acid
CID 103248940
2,2-dimethyl-3-[2-(3-methylphenoxy)ethylamino]propanoic acid
CID 79624459
N-[[2-[(3-methylphenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 62452706
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
1-[(2-chlorophenyl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969922
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102615600
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 66160166
3-[(3-methylsulfanylpropylamino)methyl]furan-2-carboxylic acid
CID 103251997
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid (CID 103243428) is 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid is Cc1cccc(OCCNCc2ccoc2C(=O)O)c1.
What is the InChIKey of 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid?
The InChIKey is UZNFWHATBFGJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11-3-2-4-13(9-11)19-8-6-16-10-12-5-7-20-14(12)15(17)18/h2-5,7,9,16H,6,8,10H2,1H3,(H,17,18).
What are the key properties of 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid?
3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylphenoxy)ethylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103243428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).