3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide

C13H16F2N2O4 — CID 119333708

IUPAC3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide
SMILESCN(Cc1cc2c(cc1OC(F)F)OCO2)C(=O)CCN
InChIInChI=1S/C13H16F2N2O4/c1-17(12(18)2-3-16)6-8-4-10-11(20-7-19-10)5-9(8)21-13(14)15/h4-5,13H,2-3,6-7,16H2,1H3
InChIKeyFZLVQDLKXSCDLN-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.32
Rot. Bonds6

About 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide

3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide (PubChem CID 119333708) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide
PubChem CID119333708
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide
SMILESCN(Cc1cc2c(cc1OC(F)F)OCO2)C(=O)CCN
InChIInChI=1S/C13H16F2N2O4/c1-17(12(18)2-3-16)6-8-4-10-11(20-7-19-10)5-9(8)21-13(14)15/h4-5,13H,2-3,6-7,16H2,1H3
InChIKeyFZLVQDLKXSCDLN-UHFFFAOYSA-N
XLogP1.32
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119333735
2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride
CID 119801304
3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid
CID 119138110
(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide
CID 119333716
(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride
CID 120794725
4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid
CID 119138111
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 119333712
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119333711
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119333699
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid
CID 122039904
3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanenitrile
CID 71873667
3-amino-N-[(2,5-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 39355922

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide?
The IUPAC name of 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide (CID 119333708) is 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide?
The canonical SMILES for 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide is CN(Cc1cc2c(cc1OC(F)F)OCO2)C(=O)CCN.
What is the InChIKey of 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide?
The InChIKey is FZLVQDLKXSCDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-17(12(18)2-3-16)6-8-4-10-11(20-7-19-10)5-9(8)21-13(14)15/h4-5,13H,2-3,6-7,16H2,1H3.
What are the key properties of 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide?
3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide has a molecular weight of 302.28 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 119333708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).