2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid

C15H21NO3 — CID 65055694

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C15H21NO3/c1-3-7-15(2,14(17)18)16-10-11-4-5-13-12(9-11)6-8-19-13/h4-5,9,16H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyCLIGYMMWEDCGQL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.35
Rot. Bonds6

About 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid

2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid (PubChem CID 65055694) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid
PubChem CID65055694
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C15H21NO3/c1-3-7-15(2,14(17)18)16-10-11-4-5-13-12(9-11)6-8-19-13/h4-5,9,16H,3,6-8,10H2,1-2H3,(H,17,18)
InChIKeyCLIGYMMWEDCGQL-UHFFFAOYSA-N
XLogP2.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199119
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
CID 115141351
3-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]pentan-3-ol
CID 62060184
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200149
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid (CID 65055694) is 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid is CCCC(C)(NCc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid?
The InChIKey is CLIGYMMWEDCGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-7-15(2,14(17)18)16-10-11-4-5-13-12(9-11)6-8-19-13/h4-5,9,16H,3,6-8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid?
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid is sourced from PubChem (CID 65055694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).