N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C12H16N2O3 — CID 63733821

IUPACN-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(CN)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C12H16N2O3/c1-8(7-13)14-12(15)9-3-2-4-10-11(9)17-6-5-16-10/h2-4,8H,5-7,13H2,1H3,(H,14,15)
InChIKeyZMOVMXLKUONDKB-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.53
Rot. Bonds3

About N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 63733821) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID63733821
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCC(CN)NC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C12H16N2O3/c1-8(7-13)14-12(15)9-3-2-4-10-11(9)17-6-5-16-10/h2-4,8H,5-7,13H2,1H3,(H,14,15)
InChIKeyZMOVMXLKUONDKB-UHFFFAOYSA-N
XLogP0.53
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 63733821) is N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(CN)NC(=O)c1cccc2c1OCCO2.
What is the InChIKey of N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is ZMOVMXLKUONDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(7-13)14-12(15)9-3-2-4-10-11(9)17-6-5-16-10/h2-4,8H,5-7,13H2,1H3,(H,14,15).
What are the key properties of N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 236.27 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 63733821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).