methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate

C12H15NO4 — CID 115232838

IUPACmethyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
SMILESCOC(=O)CN(C)c1cc2c(cc1C)OCO2
InChIInChI=1S/C12H15NO4/c1-8-4-10-11(17-7-16-10)5-9(8)13(2)6-12(14)15-3/h4-5H,6-7H2,1-3H3
InChIKeyPRATUUFIRJFBDT-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.33
Rot. Bonds3

About methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate

methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate (PubChem CID 115232838) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
PubChem CID115232838
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namemethyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate
SMILESCOC(=O)CN(C)c1cc2c(cc1C)OCO2
InChIInChI=1S/C12H15NO4/c1-8-4-10-11(17-7-16-10)5-9(8)13(2)6-12(14)15-3/h4-5H,6-7H2,1-3H3
InChIKeyPRATUUFIRJFBDT-UHFFFAOYSA-N
XLogP1.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine
CID 115214776
1-N-methyl-1-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115196459
2-[[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]methyl]butan-1-ol
CID 115250718
N',2-dimethyl-N'-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 115198438
3-N-methyl-3-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2,3-triamine
CID 115119619
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115232740
2-methyl-3-[methyl-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115219345
1-(hydroxymethyl)-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 115182186
4-hydroxy-N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115162942
3-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]butanoic acid
CID 117042160
N-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 115159245
methyl 2-(2-methoxy-N,3,4,6-tetramethylanilino)acetate
CID 115232845

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate?
The IUPAC name of methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate (CID 115232838) is methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate.
What is the SMILES notation for methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate?
The canonical SMILES for methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate is COC(=O)CN(C)c1cc2c(cc1C)OCO2.
What is the InChIKey of methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate?
The InChIKey is PRATUUFIRJFBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-4-10-11(17-7-16-10)5-9(8)13(2)6-12(14)15-3/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate?
methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate has a molecular weight of 237.25 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-(6-methyl-1,3-benzodioxol-5-yl)amino]acetate is sourced from PubChem (CID 115232838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).