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

C14H19NO4 — CID 115128143

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCN(CCc1ccc2c(c1)OCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-14(2,13(16)17)15(3)7-6-10-4-5-11-12(8-10)19-9-18-11/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyBUWHRDORHIYHNK-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.75
Rot. Bonds5

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

2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 115128143) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID115128143
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCN(CCc1ccc2c(c1)OCO2)C(C)(C)C(=O)O
InChIInChI=1S/C14H19NO4/c1-14(2,13(16)17)15(3)7-6-10-4-5-11-12(8-10)19-9-18-11/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
InChIKeyBUWHRDORHIYHNK-UHFFFAOYSA-N
XLogP1.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-ylmethoxy)-2-methylbutanoic acid
CID 131871962
3-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115219608
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methyl-3-phenylprop-2-enamide
CID 69227483
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
5-(1,3-benzodioxol-5-yl)-3-hydroxypentanoic acid
CID 82084023
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid (CID 115128143) is 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid is CN(CCc1ccc2c(c1)OCO2)C(C)(C)C(=O)O.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is BUWHRDORHIYHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,13(16)17)15(3)7-6-10-4-5-11-12(8-10)19-9-18-11/h4-5,8H,6-7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid?
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 115128143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).