3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride

C12H17ClN2O3 — CID 119266203

IUPAC3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C12H16N2O3.ClH/c13-6-5-12(15)14-7-9-8-16-10-3-1-2-4-11(10)17-9;/h1-4,9H,5-8,13H2,(H,14,15);1H
InChIKeyQRILPUWQDGWACX-UHFFFAOYSA-N
MW272.73 g/mol
LogP0.71
Rot. Bonds4

About 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride

3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride (PubChem CID 119266203) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
PubChem CID119266203
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride
SMILESCl.NCCC(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C12H16N2O3.ClH/c13-6-5-12(15)14-7-9-8-16-10-3-1-2-4-11(10)17-9;/h1-4,9H,5-8,13H2,(H,14,15);1H
InChIKeyQRILPUWQDGWACX-UHFFFAOYSA-N
XLogP0.71
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106
5-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methylpentanamide
CID 82012034
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-phenylsulfanylpropanamide
CID 2453420
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(propan-2-ylamino)propanamide
CID 61248970
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(propan-2-ylamino)butanamide
CID 61249529
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-piperidin-1-ium-1-ylacetamide
CID 4051778
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
CID 108814523
2-(1-aminocyclopentyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 64679625
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-methylphenyl)propanamide
CID 51276920
2-[2-aminoethyl(2-phenylethyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 120871806

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride (CID 119266203) is 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride is Cl.NCCC(=O)NCC1COc2ccccc2O1.
What is the InChIKey of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride?
The InChIKey is QRILPUWQDGWACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c13-6-5-12(15)14-7-9-8-16-10-3-1-2-4-11(10)17-9;/h1-4,9H,5-8,13H2,(H,14,15);1H.
What are the key properties of 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride?
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 119266203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).