2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid

C15H20ClNO3 — CID 66361404

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 66361404) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid
• PubChem CID: 66361404
• Molecular Formula: C15H20ClNO3
• Molecular Weight: 297.78 g/mol
• Exact Mass: 297.11
• IUPAC Name: 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid
• SMILES: CCN(CC1Cc2cc(Cl)ccc2O1)C(C)(C)C(=O)O
• InChI: InChI=1S/C15H20ClNO3/c1-4-17(15(2,3)14(18)19)9-12-8-10-7-11(16)5-6-13(10)20-12/h5-7,12H,4,8-9H2,1-3H3,(H,18,19)
• InChIKey: RQLMZAKOWNRQAU-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.78
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid?

The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid (CID 66361404) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid.

What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid?

The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid is CCN(CC1Cc2cc(Cl)ccc2O1)C(C)(C)C(=O)O.

What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid?

The InChIKey is RQLMZAKOWNRQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-4-17(15(2,3)14(18)19)9-12-8-10-7-11(16)5-6-13(10)20-12/h5-7,12H,4,8-9H2,1-3H3,(H,18,19).

What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid?

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 297.78 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 66361404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).