2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid

C16H23NO4 — CID 65060345

IUPAC2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid
SMILESCCOc1cc2c(cc1CN(C)C(C)C(=O)O)OC(C)C2
InChIInChI=1S/C16H23NO4/c1-5-20-14-7-12-6-10(2)21-15(12)8-13(14)9-17(4)11(3)16(18)19/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyZHLDWJHGRRLFKN-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.31
Rot. Bonds6

About 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid (PubChem CID 65060345) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid
PubChem CID65060345
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid
SMILESCCOc1cc2c(cc1CN(C)C(C)C(=O)O)OC(C)C2
InChIInChI=1S/C16H23NO4/c1-5-20-14-7-12-6-10(2)21-15(12)8-13(14)9-17(4)11(3)16(18)19/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyZHLDWJHGRRLFKN-UHFFFAOYSA-N
XLogP2.31
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propanamide
CID 119272698
2-amino-2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 24695376
(2R)-N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646725
(2R)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]-2-methylbutanamide
CID 51646726
[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylazanium
CID 7129379
N-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934556
N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methyl]cyclopropanecarboxamide
CID 8934557
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119692331
[4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]oxan-4-yl]methanol
CID 154754419
N-[(2S)-1-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31736213
2-[cyclopropyl-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]amino]ethanol
CID 110935869
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317

Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid (CID 65060345) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid is CCOc1cc2c(cc1CN(C)C(C)C(=O)O)OC(C)C2.
What is the InChIKey of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid?
The InChIKey is ZHLDWJHGRRLFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-20-14-7-12-6-10(2)21-15(12)8-13(14)9-17(4)11(3)16(18)19/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid?
2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 65060345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).