2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid

C15H17NO3 — CID 65059021

IUPAC2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(C)c2ccco2)cc1
InChIInChI=1S/C15H17NO3/c1-11-5-7-13(8-6-11)16(10-15(17)18)12(2)14-4-3-9-19-14/h3-9,12H,10H2,1-2H3,(H,17,18)
InChIKeyKZNOCEGLABCXDK-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.24
Rot. Bonds5

About 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid

2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid (PubChem CID 65059021) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid
PubChem CID65059021
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)C(C)c2ccco2)cc1
InChIInChI=1S/C15H17NO3/c1-11-5-7-13(8-6-11)16(10-15(17)18)12(2)14-4-3-9-19-14/h3-9,12H,10H2,1-2H3,(H,17,18)
InChIKeyKZNOCEGLABCXDK-UHFFFAOYSA-N
XLogP3.24
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[N-[1-(furan-2-yl)propyl]anilino]acetic acid
CID 65059482
2-[4-methyl-N-(5-methylhexan-2-yl)anilino]acetic acid
CID 65059313
2-[N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-methylanilino]acetic acid
CID 65059508
2-(4-methyl-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)anilino)acetic acid
CID 60840589
2-(4-methyl-N-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]anilino)acetic acid
CID 60840590
2-[carboxymethyl-[1-(furan-2-yl)ethylcarbamoyl]amino]acetic acid
CID 55246325
2-[N-[1-(4-methylphenyl)propyl]anilino]acetic acid
CID 65059575
3-[1-(furan-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 65067582
2-[N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65059237
2-[N-(carboxymethyl)anilino]propanoic acid
CID 66721985
2-[[2-[1-(furan-2-yl)ethylamino]-2-oxoethyl]-methylamino]acetic acid
CID 43442423
2-methyl-3-[4-methyl-N-(1-phenylethyl)anilino]propanoic acid
CID 82318350

Frequently Asked Questions

What is the IUPAC name of 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid (CID 65059021) is 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)C(C)c2ccco2)cc1.
What is the InChIKey of 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid?
The InChIKey is KZNOCEGLABCXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-11-5-7-13(8-6-11)16(10-15(17)18)12(2)14-4-3-9-19-14/h3-9,12H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid?
2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid has a molecular weight of 259.31 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[1-(furan-2-yl)ethyl]-4-methylanilino]acetic acid is sourced from PubChem (CID 65059021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).