2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid

C15H21NO3 — CID 65444695

IUPAC2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H21NO3/c1-3-13(15(17)18)16(2)8-6-11-4-5-14-12(10-11)7-9-19-14/h4-5,10,13H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyKANKVQFYGBRLGU-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.96
Rot. Bonds6

About 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid (PubChem CID 65444695) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
PubChem CID65444695
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)CCc1ccc2c(c1)CCO2
InChIInChI=1S/C15H21NO3/c1-3-13(15(17)18)16(2)8-6-11-4-5-14-12(10-11)7-9-19-14/h4-5,10,13H,3,6-9H2,1-2H3,(H,17,18)
InChIKeyKANKVQFYGBRLGU-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
CID 122068972
1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide
CID 115172701
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea
CID 115193085
(2S,3S)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonylamino]-3-methylpentanoic acid
CID 122069831
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]butanoic acid
CID 65446594
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]-2-(3-fluorophenyl)acetamide
CID 71986955
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]butanenitrile
CID 115254139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid (CID 65444695) is 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid is CCC(C(=O)O)N(C)CCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid?
The InChIKey is KANKVQFYGBRLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-13(15(17)18)16(2)8-6-11-4-5-14-12(10-11)7-9-19-14/h4-5,10,13H,3,6-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid?
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 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)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 65444695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).