2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid

C12H17NO3 — CID 115467449

IUPAC2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid
SMILESCCN(CC(=O)O)C1CCCc2occc21
InChIInChI=1S/C12H17NO3/c1-2-13(8-12(14)15)10-4-3-5-11-9(10)6-7-16-11/h6-7,10H,2-5,8H2,1H3,(H,14,15)
InChIKeyAXYOLPAMLQWHMC-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.06
Rot. Bonds4

About 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid

2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid (PubChem CID 115467449) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid
PubChem CID115467449
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid
SMILESCCN(CC(=O)O)C1CCCc2occc21
InChIInChI=1S/C12H17NO3/c1-2-13(8-12(14)15)10-4-3-5-11-9(10)6-7-16-11/h6-7,10H,2-5,8H2,1H3,(H,14,15)
InChIKeyAXYOLPAMLQWHMC-UHFFFAOYSA-N
XLogP2.06
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid?
The IUPAC name of 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid (CID 115467449) is 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid?
The canonical SMILES for 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid is CCN(CC(=O)O)C1CCCc2occc21.
What is the InChIKey of 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid?
The InChIKey is AXYOLPAMLQWHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-13(8-12(14)15)10-4-3-5-11-9(10)6-7-16-11/h6-7,10H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid?
2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid has a molecular weight of 223.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid is sourced from PubChem (CID 115467449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).