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

C16H23NO3 — CID 65444506

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)9-14(16(18)19)17-7-5-12-3-4-15-13(10-12)6-8-20-15/h3-4,10-11,14,17H,5-9H2,1-2H3,(H,18,19)
InChIKeyJKPSYRZXFFNRHQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.25
Rot. Bonds7

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

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid (PubChem CID 65444506) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
PubChem CID65444506
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCCc1ccc2c(c1)CCO2)C(=O)O
InChIInChI=1S/C16H23NO3/c1-11(2)9-14(16(18)19)17-7-5-12-3-4-15-13(10-12)6-8-20-15/h3-4,10-11,14,17H,5-9H2,1-2H3,(H,18,19)
InChIKeyJKPSYRZXFFNRHQ-UHFFFAOYSA-N
XLogP2.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-4-methylpentanoic acid
CID 122037135
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-2-methylbutanoic acid
CID 115220891
(2S)-2-[3-(2,3-dihydro-1-benzofuran-5-yl)propylamino]-3-methylbutanoic acid
CID 122037040
2-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65444828
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]pentan-2-ol
CID 113376192
(2S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-hydroxypropanamide
CID 99829015
1-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propan-2-amine
CID 107859705
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
(2S)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-5,5-dimethylhexanoic acid
CID 170974031
(2R)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 124678500
1-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-5-methylhexan-3-amine
CID 65447030
4-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-6-methylheptan-3-one
CID 116553577

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid (CID 65444506) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid is CC(C)CC(NCCc1ccc2c(c1)CCO2)C(=O)O.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid?
The InChIKey is JKPSYRZXFFNRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)9-14(16(18)19)17-7-5-12-3-4-15-13(10-12)6-8-20-15/h3-4,10-11,14,17H,5-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid is sourced from PubChem (CID 65444506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).