3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride

C13H19ClN2O3 — CID 119266691

IUPAC3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O3.ClH/c14-5-3-13(16)15-6-4-10-1-2-11-12(9-10)18-8-7-17-11;/h1-2,9H,3-8,14H2,(H,15,16);1H
InChIKeyYBBUVQBBCGGABS-UHFFFAOYSA-N
MW286.76 g/mol
LogP0.89
Rot. Bonds5

About 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride

3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride (PubChem CID 119266691) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
PubChem CID119266691
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
SMILESCl.NCCC(=O)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H18N2O3.ClH/c14-5-3-13(16)15-6-4-10-1-2-11-12(9-10)18-8-7-17-11;/h1-2,9H,3-8,14H2,(H,15,16);1H
InChIKeyYBBUVQBBCGGABS-UHFFFAOYSA-N
XLogP0.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(methylamino)acetamide
CID 24694943
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 110787903
4-(5-chlorothiophen-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxobutanamide
CID 9450281
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 24593426
3-(3-bromophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 9170692

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride (CID 119266691) is 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride is Cl.NCCC(=O)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride?
The InChIKey is YBBUVQBBCGGABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3.ClH/c14-5-3-13(16)15-6-4-10-1-2-11-12(9-10)18-8-7-17-11;/h1-2,9H,3-8,14H2,(H,15,16);1H.
What are the key properties of 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride?
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride is sourced from PubChem (CID 119266691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).