2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide

C13H14N2O4 — CID 55012245

IUPAC2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc2c(cc1CN)OCO2
InChIInChI=1S/C13H14N2O4/c1-2-3-15-13(16)7-17-10-5-12-11(18-8-19-12)4-9(10)6-14/h1,4-5H,3,6-8,14H2,(H,15,16)
InChIKeyKYMXRQYSGXYEBQ-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.00
Rot. Bonds5

About 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide

2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide (PubChem CID 55012245) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide
PubChem CID55012245
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1cc2c(cc1CN)OCO2
InChIInChI=1S/C13H14N2O4/c1-2-3-15-13(16)7-17-10-5-12-11(18-8-19-12)4-9(10)6-14/h1,4-5H,3,6-8,14H2,(H,15,16)
InChIKeyKYMXRQYSGXYEBQ-UHFFFAOYSA-N
XLogP0.00
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide 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-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-prop-2-ynylacetamide
CID 47406501
2-[2-(aminomethyl)-4-chlorophenoxy]-N-prop-2-ynylacetamide
CID 60879263
3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
CID 62326377
2-[2-(2-aminoethyl)-5-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 61268381
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
CID 55012149
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-prop-2-ynylacetamide
CID 18109939
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
2-(2-acetamidophenoxy)-N-prop-2-ynylacetamide
CID 9017984
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107698541
3-[2-oxo-2-(prop-2-ynylamino)ethoxy]naphthalene-2-carboxylic acid
CID 24698009

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide (CID 55012245) is 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1cc2c(cc1CN)OCO2.
What is the InChIKey of 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide?
The InChIKey is KYMXRQYSGXYEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-3-15-13(16)7-17-10-5-12-11(18-8-19-12)4-9(10)6-14/h1,4-5H,3,6-8,14H2,(H,15,16).
What are the key properties of 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide?
2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide has a molecular weight of 262.26 g/mol, XLogP of 0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 55012245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).