2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid

C14H17NO3 — CID 70933274

IUPAC2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid
SMILESCc1c(C(C)N(C)CC(=O)O)oc2ccccc12
InChIInChI=1S/C14H17NO3/c1-9-11-6-4-5-7-12(11)18-14(9)10(2)15(3)8-13(16)17/h4-7,10H,8H2,1-3H3,(H,16,17)
InChIKeyUWXPXSCIJFVXPZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.82
Rot. Bonds4

About 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid

2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid (PubChem CID 70933274) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid
PubChem CID70933274
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid
SMILESCc1c(C(C)N(C)CC(=O)O)oc2ccccc12
InChIInChI=1S/C14H17NO3/c1-9-11-6-4-5-7-12(11)18-14(9)10(2)15(3)8-13(16)17/h4-7,10H,8H2,1-3H3,(H,16,17)
InChIKeyUWXPXSCIJFVXPZ-UHFFFAOYSA-N
XLogP2.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid (CID 70933274) is 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid is Cc1c(C(C)N(C)CC(=O)O)oc2ccccc12.
What is the InChIKey of 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid?
The InChIKey is UWXPXSCIJFVXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-11-6-4-5-7-12(11)18-14(9)10(2)15(3)8-13(16)17/h4-7,10H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid?
2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid has a molecular weight of 247.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[1-(3-methyl-1-benzofuran-2-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 70933274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).