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

C14H19NO4 — CID 115349492

IUPAC3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
SMILESCOc1cc2c(cc1CNCCC(=O)O)OC(C)C2
InChIInChI=1S/C14H19NO4/c1-9-5-10-6-12(18-2)11(7-13(10)19-9)8-15-4-3-14(16)17/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyKOLNKISVPJKNDC-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.58
Rot. Bonds6

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

3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid (PubChem CID 115349492) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
PubChem CID115349492
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid
SMILESCOc1cc2c(cc1CNCCC(=O)O)OC(C)C2
InChIInChI=1S/C14H19NO4/c1-9-5-10-6-12(18-2)11(7-13(10)19-9)8-15-4-3-14(16)17/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyKOLNKISVPJKNDC-UHFFFAOYSA-N
XLogP1.58
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N,N-dimethylpropanamide
CID 78989547
2-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)acetic acid
CID 83890473
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]acetamide
CID 78911544
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-N-propylacetamide
CID 78910509
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]pent-3-yn-1-amine
CID 116643112
2-cyclopentyl-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]ethanamine
CID 115280469
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]prop-2-yn-1-amine
CID 78910545
3-ethoxy-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]propan-1-amine
CID 78910435
2-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-1-pyrrolidin-1-ylethanone
CID 56812561
2-(2,2-difluoroethoxy)-N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]ethanamine
CID 103081100
N-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]but-2-ynamide
CID 166405428
1-[[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]methyl]cyclopentan-1-ol
CID 78954759

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid (CID 115349492) is 3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid is COc1cc2c(cc1CNCCC(=O)O)OC(C)C2.
What is the InChIKey of 3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid?
The InChIKey is KOLNKISVPJKNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-5-10-6-12(18-2)11(7-13(10)19-9)8-15-4-3-14(16)17/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid?
3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]propanoic acid is sourced from PubChem (CID 115349492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).