2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid

C12H13NO3 — CID 83641419

IUPAC2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid
SMILESO=C(O)CNCCc1coc2ccccc12
InChIInChI=1S/C12H13NO3/c14-12(15)7-13-6-5-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,13H,5-7H2,(H,14,15)
InChIKeyXHVQPSAUCMDUSG-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.65
Rot. Bonds5

About 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid

2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid (PubChem CID 83641419) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid
PubChem CID83641419
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid
SMILESO=C(O)CNCCc1coc2ccccc12
InChIInChI=1S/C12H13NO3/c14-12(15)7-13-6-5-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,13H,5-7H2,(H,14,15)
InChIKeyXHVQPSAUCMDUSG-UHFFFAOYSA-N
XLogP1.65
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 110466008
N-[2-(1-benzofuran-3-yl)ethyl]-2-hydroxypropanamide
CID 115140987
N-[2-(1-benzofuran-3-yl)ethyl]-1-(hydroxymethyl)cyclopropane-1-carboxamide
CID 115182419
N-[2-(1-benzofuran-3-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206607
N-[2-(1-benzofuran-3-yl)ethyl]-1-cyanocyclobutane-1-carboxamide
CID 115183377
4-(1-benzofuran-3-yl)butanehydrazide
CID 116843663
2-[[2-(1-benzofuran-3-yl)ethylamino]methyl]butanenitrile
CID 115254079
N-[2-(1-benzofuran-3-yl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186726
1-[[2-(1-benzofuran-3-yl)ethylamino]methyl]cyclobutane-1-carbonitrile
CID 115245466
ethyl 2-[2-(1-benzofuran-3-yl)ethylamino]-2-oxoacetate
CID 115142072
phenyl 3-(1-benzofuran-3-yl)propanoate
CID 175332798
4-amino-N-[2-(1-benzofuran-3-yl)ethyl]-3-methylbutanamide
CID 115156463

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid?
The IUPAC name of 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid (CID 83641419) is 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid.
What is the SMILES notation for 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid?
The canonical SMILES for 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid is O=C(O)CNCCc1coc2ccccc12.
What is the InChIKey of 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid?
The InChIKey is XHVQPSAUCMDUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(15)7-13-6-5-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,13H,5-7H2,(H,14,15).
What are the key properties of 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid?
2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid has a molecular weight of 219.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzofuran-3-yl)ethylamino]acetic acid is sourced from PubChem (CID 83641419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).