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

C15H17NO4 — CID 107853870

IUPAC2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCOc1cccc(CCNCc2occc2C(=O)O)c1
InChIInChI=1S/C15H17NO4/c1-19-12-4-2-3-11(9-12)5-7-16-10-14-13(15(17)18)6-8-20-14/h2-4,6,8-9,16H,5,7,10H2,1H3,(H,17,18)
InChIKeyWYUVXSDDFRTPBX-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.32
Rot. Bonds7

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

2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid (PubChem CID 107853870) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
PubChem CID107853870
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid
SMILESCOc1cccc(CCNCc2occc2C(=O)O)c1
InChIInChI=1S/C15H17NO4/c1-19-12-4-2-3-11(9-12)5-7-16-10-14-13(15(17)18)6-8-20-14/h2-4,6,8-9,16H,5,7,10H2,1H3,(H,17,18)
InChIKeyWYUVXSDDFRTPBX-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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

N-[(3-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 52916342
2-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 39357471
N-[2-[2-(3-methoxyphenyl)ethylamino]ethyl]acetamide
CID 107852146
N-[(2-ethylphenyl)methyl]-2-(3-methoxyphenyl)ethanamine
CID 107850248
5-[2-(3-methoxyphenyl)ethylamino]furan-2-carboxylic acid
CID 114009306
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
2-(3-methoxyphenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 177381530
3-amino-2-[2-(3-methoxyphenyl)ethylamino]pyridine-4-carboxylic acid
CID 107856230
N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
2-[2-(3-methoxyphenyl)ethylamino]-1-morpholin-4-ylethanone
CID 108994199
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
3-[2-(3-methoxyphenyl)ethylamino]-2-methylpropanamide
CID 107852085

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid (CID 107853870) is 2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid is COc1cccc(CCNCc2occc2C(=O)O)c1.
What is the InChIKey of 2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid?
The InChIKey is WYUVXSDDFRTPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-12-4-2-3-11(9-12)5-7-16-10-14-13(15(17)18)6-8-20-14/h2-4,6,8-9,16H,5,7,10H2,1H3,(H,17,18).
What are the key properties of 2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid?
2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxyphenyl)ethylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 107853870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).