3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide

C12H16N2O4 — CID 62326377

IUPAC3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
SMILESCNC(=O)CCOc1cc2c(cc1CN)OCO2
InChIInChI=1S/C12H16N2O4/c1-14-12(15)2-3-16-9-5-11-10(17-7-18-11)4-8(9)6-13/h4-5H,2-3,6-7,13H2,1H3,(H,14,15)
InChIKeyOHXPRWHZYLSOKI-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.39
Rot. Bonds5

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

3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide (PubChem CID 62326377) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
PubChem CID62326377
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
SMILESCNC(=O)CCOc1cc2c(cc1CN)OCO2
InChIInChI=1S/C12H16N2O4/c1-14-12(15)2-3-16-9-5-11-10(17-7-18-11)4-8(9)6-13/h4-5H,2-3,6-7,13H2,1H3,(H,14,15)
InChIKeyOHXPRWHZYLSOKI-UHFFFAOYSA-N
XLogP0.39
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide 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

N-ethyl-3-[[6-(ethylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanamide
CID 62326560
2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide
CID 55012245
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
CID 55012149
[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 114268540
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861
methyl 3-[[6-(propylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propanoate
CID 63949508
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
6-(3-methoxy-3-oxopropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 63947884
3-[3-(aminomethyl)phenoxy]-N-methylpropanamide
CID 62324722
[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
CID 76912838
[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine
CID 55011863
3-[[2-(aminomethyl)-6-methyl-3-pyridinyl]oxy]-N-methylpropanamide
CID 79162338

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide?
The IUPAC name of 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide (CID 62326377) is 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide.
What is the SMILES notation for 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide?
The canonical SMILES for 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide is CNC(=O)CCOc1cc2c(cc1CN)OCO2.
What is the InChIKey of 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide?
The InChIKey is OHXPRWHZYLSOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-14-12(15)2-3-16-9-5-11-10(17-7-18-11)4-8(9)6-13/h4-5H,2-3,6-7,13H2,1H3,(H,14,15).
What are the key properties of 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide?
3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide has a molecular weight of 252.27 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide is sourced from PubChem (CID 62326377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).