4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid

C15H21NO3 — CID 115220891

IUPAC4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
SMILESCC(CCNCCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(15(17)18)4-7-16-8-5-12-2-3-14-13(10-12)6-9-19-14/h2-3,10-11,16H,4-9H2,1H3,(H,17,18)
InChIKeyMVNXKPXJTSYETK-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.86
Rot. Bonds7

About 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid

4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid (PubChem CID 115220891) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
PubChem CID115220891
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
SMILESCC(CCNCCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(15(17)18)4-7-16-8-5-12-2-3-14-13(10-12)6-9-19-14/h2-3,10-11,16H,4-9H2,1H3,(H,17,18)
InChIKeyMVNXKPXJTSYETK-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
CID 65446335
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)-2-methylbutanoic acid
CID 80539298
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
CID 122037135
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]ethyl carbamate
CID 83210158
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-phenylbutan-2-yl)urea
CID 86952245
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
CID 122037040
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 65445582
4-(3,4-dihydro-2H-chromen-6-ylamino)-2-methylbutanoic acid
CID 115220543
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethylbutan-1-amine
CID 115756831

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid (CID 115220891) is 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid is CC(CCNCCc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid?
The InChIKey is MVNXKPXJTSYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(15(17)18)4-7-16-8-5-12-2-3-14-13(10-12)6-9-19-14/h2-3,10-11,16H,4-9H2,1H3,(H,17,18).
What are the key properties of 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid?
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid is sourced from PubChem (CID 115220891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).