3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride

C11H15ClN2O3 — CID 51051992

IUPAC3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
SMILESCl.NCCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3.ClH/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9;/h1-2,5H,3-4,6-7,12H2,(H,13,14);1H
InChIKeyYFQMBGRBYIXHNJ-UHFFFAOYSA-N
MW258.70 g/mol
LogP0.80
Rot. Bonds4

About 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride

3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride (PubChem CID 51051992) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
PubChem CID51051992
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
SMILESCl.NCCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3.ClH/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9;/h1-2,5H,3-4,6-7,12H2,(H,13,14);1H
InChIKeyYFQMBGRBYIXHNJ-UHFFFAOYSA-N
XLogP0.80
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
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N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
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N-(1,3-benzodioxol-5-ylmethyl)-3-(dipropylamino)propanamide
CID 109022613
N-(1,3-benzodioxol-5-ylmethyl)-3-(propylamino)propanamide
CID 109011504
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
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3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
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N'-(1,3-benzodioxol-5-ylmethyl)oxamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride (CID 51051992) is 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride is Cl.NCCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride?
The InChIKey is YFQMBGRBYIXHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3.ClH/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9;/h1-2,5H,3-4,6-7,12H2,(H,13,14);1H.
What are the key properties of 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride?
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride has a molecular weight of 258.70 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 51051992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).