(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride

C12H17ClN2O3 — CID 119261511

IUPAC(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-2-9(13)12(15)14-8-3-4-10-11(7-8)17-6-5-16-10;/h3-4,7,9H,2,5-6,13H2,1H3,(H,14,15);1H/t9-;/m0./s1
InChIKeyMUGQRPYIHULITA-FVGYRXGTSA-N
MW272.73 g/mol
LogP1.56
Rot. Bonds3

About (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride

(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride (PubChem CID 119261511) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
PubChem CID119261511
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
SMILESCC[C@H](N)C(=O)Nc1ccc2c(c1)OCCO2.Cl
InChIInChI=1S/C12H16N2O3.ClH/c1-2-9(13)12(15)14-8-3-4-10-11(7-8)17-6-5-16-10;/h3-4,7,9H,2,5-6,13H2,1H3,(H,14,15);1H/t9-;/m0./s1
InChIKeyMUGQRPYIHULITA-FVGYRXGTSA-N
XLogP1.56
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
CID 43101935
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide;hydrochloride
CID 120558603
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
CID 43702364
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methoxypentanamide
CID 81086085
(2R)-2-(diethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanamide
CID 7311214
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopentan-2-yl]-diethylazanium
CID 7311213
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethylbutanoylamino)benzamide
CID 2218416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride (CID 119261511) is (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride is CC[C@H](N)C(=O)Nc1ccc2c(c1)OCCO2.Cl.
What is the InChIKey of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride?
The InChIKey is MUGQRPYIHULITA-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c1-2-9(13)12(15)14-8-3-4-10-11(7-8)17-6-5-16-10;/h3-4,7,9H,2,5-6,13H2,1H3,(H,14,15);1H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride?
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride has a molecular weight of 272.73 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride is sourced from PubChem (CID 119261511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).