1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride

C11H19ClN2O2 — CID 119803635

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CC2C3CCC(O3)C2C1.Cl
InChIInChI=1S/C11H18N2O2.ClH/c1-12-4-11(14)13-5-7-8(6-13)10-3-2-9(7)15-10;/h7-10,12H,2-6H2,1H3;1H
InChIKeyPNQACYCNTOPODR-UHFFFAOYSA-N
MW246.74 g/mol
LogP0.26
Rot. Bonds2

About 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride (PubChem CID 119803635) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride
PubChem CID119803635
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride
SMILESCNCC(=O)N1CC2C3CCC(O3)C2C1.Cl
InChIInChI=1S/C11H18N2O2.ClH/c1-12-4-11(14)13-5-7-8(6-13)10-3-2-9(7)15-10;/h7-10,12H,2-6H2,1H3;1H
InChIKeyPNQACYCNTOPODR-UHFFFAOYSA-N
XLogP0.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride
CID 119803653
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminopropan-1-one;hydrochloride
CID 119335042
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(methylamino)ethanone
CID 107220659
2-(methylamino)-1-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanone
CID 91159845
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-7-aminoheptan-1-one;hydrochloride
CID 119803619
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(8-azabicyclo[3.2.1]octan-3-yl)ethanone;hydrochloride
CID 119803643
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119803623
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-(methylamino)ethanone
CID 129494766
1-(3-fluoropyrrolidin-1-yl)-2-(methylamino)ethanone
CID 121200892
CID 168941428
CID 168941428
1-(4-tert-butylpiperidin-1-yl)-2-(methylamino)ethanone;hydrochloride
CID 119762682
2-(methylamino)-1-(3-morpholin-4-ylpyrrolidin-1-yl)ethanone;dihydrochloride
CID 119858142

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride (CID 119803635) is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride is CNCC(=O)N1CC2C3CCC(O3)C2C1.Cl.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride?
The InChIKey is PNQACYCNTOPODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2.ClH/c1-12-4-11(14)13-5-7-8(6-13)10-3-2-9(7)15-10;/h7-10,12H,2-6H2,1H3;1H.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride?
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride has a molecular weight of 246.74 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(methylamino)ethanone;hydrochloride is sourced from PubChem (CID 119803635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).