2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid

C13H17NO4 — CID 65061336

IUPAC2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCN(C1COc2cc(O)ccc21)C(C)(C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,12(16)17)14(3)10-7-18-11-6-8(15)4-5-9(10)11/h4-6,10,15H,7H2,1-3H3,(H,16,17)
InChIKeyJUTKLVNITSSXKU-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.62
Rot. Bonds3

About 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid

2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 65061336) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid
PubChem CID65061336
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCN(C1COc2cc(O)ccc21)C(C)(C)C(=O)O
InChIInChI=1S/C13H17NO4/c1-13(2,12(16)17)14(3)10-7-18-11-6-8(15)4-5-9(10)11/h4-6,10,15H,7H2,1-3H3,(H,16,17)
InChIKeyJUTKLVNITSSXKU-UHFFFAOYSA-N
XLogP1.62
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl(propan-2-yl)amino]-2,3-dihydro-1-benzofuran-6-ol
CID 82976511
3-[methyl(3-methylbutan-2-yl)amino]-2,3-dihydro-1-benzofuran-6-ol
CID 82977660
3-[cyclopentyl(methyl)amino]-2,3-dihydro-1-benzofuran-6-ol
CID 82974967
3-(N,4-dimethylanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 82978423
3-[methyl(3-methylbutyl)amino]-2,3-dihydro-1-benzofuran-6-ol
CID 82986050
3-(2-methoxy-N-methylanilino)-2,3-dihydro-1-benzofuran-6-ol
CID 82978838
3-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-2,3-dihydro-1-benzofuran-6-ol
CID 105418854
3-[propan-2-yl(propyl)amino]-2,3-dihydro-1-benzofuran-6-ol
CID 82977422
3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-2,3-dihydro-1-benzofuran-6-ol
CID 106145519
methyl 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]acetate
CID 43190825
1-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)piperidine-4-carboxylic acid
CID 65056044
tert-butyl N-[2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)amino]butyl]carbamate
CID 107250839

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid (CID 65061336) is 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid is CN(C1COc2cc(O)ccc21)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is JUTKLVNITSSXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-13(2,12(16)17)14(3)10-7-18-11-6-8(15)4-5-9(10)11/h4-6,10,15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid?
2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65061336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).