3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid

C16H21NO3 — CID 122046908

IUPAC3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc2cc(CN(C)CC(C)C(=O)O)oc2cc1C
InChIInChI=1S/C16H21NO3/c1-10-5-13-7-14(20-15(13)6-11(10)2)9-17(4)8-12(3)16(18)19/h5-7,12H,8-9H2,1-4H3,(H,18,19)
InChIKeyAFKIGYGLGDSNRE-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.20
Rot. Bonds5

About 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid

3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122046908) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID122046908
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCc1cc2cc(CN(C)CC(C)C(=O)O)oc2cc1C
InChIInChI=1S/C16H21NO3/c1-10-5-13-7-14(20-15(13)6-11(10)2)9-17(4)8-12(3)16(18)19/h5-7,12H,8-9H2,1-4H3,(H,18,19)
InChIKeyAFKIGYGLGDSNRE-UHFFFAOYSA-N
XLogP3.20
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propanoic acid
CID 115219486
3-[(4-methoxy-2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 115219485
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]-2-methylpropanoic acid
CID 102845105
5-[[2-hydroxypropyl(methyl)amino]methyl]-3-methylfuran-2-carbohydrazide
CID 55214220
3-[[5-(2,6-difluorophenyl)furan-2-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122046913
3-[(3,5-dibromophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046994
2-methyl-5-[[methyl(2-methylpropyl)amino]methyl]furan-3-carboxylic acid
CID 43477425
3-[[4-(hydrazinecarbonyl)-5-methylfuran-2-yl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106918303
3-methyl-5-[[methyl(3-methylbutyl)amino]methyl]furan-2-carbohydrazide
CID 63579656
2-methyl-3-[methyl-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]amino]propanoic acid
CID 115219509
3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl-methylamino]-2-methylpropanoic acid
CID 66191537
2-[[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128947

Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid (CID 122046908) is 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid is Cc1cc2cc(CN(C)CC(C)C(=O)O)oc2cc1C.
What is the InChIKey of 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is AFKIGYGLGDSNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-10-5-13-7-14(20-15(13)6-11(10)2)9-17(4)8-12(3)16(18)19/h5-7,12H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid?
3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-1-benzofuran-2-yl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122046908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).