3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide

C12H16N2O3 — CID 28795490

IUPAC3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCN)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O3/c1-2-14(12(15)5-6-13)9-3-4-10-11(7-9)17-8-16-10/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyREQLMBLXNFYIPH-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.12
Rot. Bonds4

About 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide

3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide (PubChem CID 28795490) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
PubChem CID28795490
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCN)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H16N2O3/c1-2-14(12(15)5-6-13)9-3-4-10-11(7-9)17-8-16-10/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyREQLMBLXNFYIPH-UHFFFAOYSA-N
XLogP1.12
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(4-bromophenyl)-N-ethylpropanamide
CID 28795394
3-[1,3-benzodioxol-5-yl(butanoyl)amino]-2-methylpropanoic acid
CID 82320810
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-ethyl-N-(3-methylphenyl)propanamide
CID 113133094
3-[acetyl(1,3-benzodioxol-5-yl)amino]propanoic acid
CID 82320415
3-amino-N-(2,6-diethylphenyl)-N-ethylpropanamide
CID 28795326
ethyl N-[2-[acetyl(1,3-benzodioxol-5-yl)amino]ethyl]carbamate
CID 113062992
N-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 113002162
N-(1,3-benzodioxol-5-yl)-5-bromo-N-ethyl-6-oxopyran-3-carboxamide
CID 664041
N-(1,3-benzodioxol-5-yl)-N-methyl-2-sulfanylacetamide
CID 115167015
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
N-(1,3-benzodioxol-5-yl)-2-(ethylamino)-N-methylacetamide
CID 115157761
N-(1,3-benzodioxol-5-yl)-N-[(2-prop-2-enoxyphenyl)methyl]propanamide
CID 167100332

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide?
The IUPAC name of 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide (CID 28795490) is 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide?
The canonical SMILES for 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide is CCN(C(=O)CCN)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide?
The InChIKey is REQLMBLXNFYIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-14(12(15)5-6-13)9-3-4-10-11(7-9)17-8-16-10/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide?
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide has a molecular weight of 236.27 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide is sourced from PubChem (CID 28795490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).