5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid

C15H16ClNO3 — CID 103244932

IUPAC5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(C)c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C15H16ClNO3/c1-9(11-3-5-12(16)6-4-11)17-8-13-7-14(15(18)19)10(2)20-13/h3-7,9,17H,8H2,1-2H3,(H,18,19)
InChIKeyYLCZTAUOCVNBOU-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.79
Rot. Bonds5

About 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid

5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 103244932) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
PubChem CID103244932
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(CNC(C)c2ccc(Cl)cc2)cc1C(=O)O
InChIInChI=1S/C15H16ClNO3/c1-9(11-3-5-12(16)6-4-11)17-8-13-7-14(15(18)19)10(2)20-13/h3-7,9,17H,8H2,1-2H3,(H,18,19)
InChIKeyYLCZTAUOCVNBOU-UHFFFAOYSA-N
XLogP3.79
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103258045
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103257184
methyl 5-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81347530
methyl 5-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 81357144
5-[(5-chloro-2-fluoroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103237912
5-[[(4-chloro-2-hydroxybenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 61024297
2-methyl-5-[[3-(4-propan-2-ylphenyl)propanoylamino]methyl]furan-3-carboxylic acid
CID 119226788
2-chloro-3-fluoro-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzoic acid
CID 129197059
5-[(4-chlorophenyl)methylsulfanylmethyl]-2-methylfuran-3-carboxylic acid
CID 113222013
5-[(1-cyclohexylethylamino)methyl]-2-methylfuran-3-carboxylic acid
CID 103249941
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
5-[[(3-chloro-4-fluorobenzoyl)amino]methyl]-2-methylfuran-3-carboxylic acid
CID 82873027

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid (CID 103244932) is 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(CNC(C)c2ccc(Cl)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is YLCZTAUOCVNBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9(11-3-5-12(16)6-4-11)17-8-13-7-14(15(18)19)10(2)20-13/h3-7,9,17H,8H2,1-2H3,(H,18,19).
What are the key properties of 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid?
5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)ethylamino]methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 103244932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).