3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid

C14H19NO4 — CID 115219608

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-10(14(16)17)8-15(2)6-5-11-3-4-12-13(7-11)19-9-18-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyREKCGXHMAHXYBG-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.61
Rot. Bonds6

About 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid

3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 115219608) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID115219608
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)CCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-10(14(16)17)8-15(2)6-5-11-3-4-12-13(7-11)19-9-18-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyREKCGXHMAHXYBG-UHFFFAOYSA-N
XLogP1.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
3-[1,3-benzodioxol-5-ylmethyl(propan-2-yl)amino]-2-methylpropanoic acid
CID 82328650
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-4-methylpentanoic acid
CID 136550093
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-(3-methylbutyl)-2-oxoacetamide
CID 86035362
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]acetonitrile
CID 115131336

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid (CID 115219608) is 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid is CC(CN(C)CCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is REKCGXHMAHXYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(14(16)17)8-15(2)6-5-11-3-4-12-13(7-11)19-9-18-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115219608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).