2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide

C12H16N2O3 — CID 43403044

IUPAC2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
SMILESCC(NC(C)c1ccc2c(c1)OCO2)C(N)=O
InChIInChI=1S/C12H16N2O3/c1-7(14-8(2)12(13)15)9-3-4-10-11(5-9)17-6-16-10/h3-5,7-8,14H,6H2,1-2H3,(H2,13,15)
InChIKeyDKAYJSRSIDACOY-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.94
Rot. Bonds4

About 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide

2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide (PubChem CID 43403044) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
PubChem CID43403044
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
SMILESCC(NC(C)c1ccc2c(c1)OCO2)C(N)=O
InChIInChI=1S/C12H16N2O3/c1-7(14-8(2)12(13)15)9-3-4-10-11(5-9)17-6-16-10/h3-5,7-8,14H,6H2,1-2H3,(H2,13,15)
InChIKeyDKAYJSRSIDACOY-UHFFFAOYSA-N
XLogP0.94
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]propanamide
CID 43777118
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
3-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2,2-dimethylpropanamide
CID 99821538
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 14529286
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-N-propan-2-ylacetamide
CID 43567784

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide (CID 43403044) is 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide is CC(NC(C)c1ccc2c(c1)OCO2)C(N)=O.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide?
The InChIKey is DKAYJSRSIDACOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(14-8(2)12(13)15)9-3-4-10-11(5-9)17-6-16-10/h3-5,7-8,14H,6H2,1-2H3,(H2,13,15).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide?
2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide has a molecular weight of 236.27 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide is sourced from PubChem (CID 43403044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).