1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone

C13H24N2O2 — CID 113412124

IUPAC1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C13H24N2O2/c1-2-6-17-9-13(16)15-7-10-4-3-5-12(14)11(10)8-15/h10-12H,2-9,14H2,1H3
InChIKeyJVMCBHDYLGCRCC-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.00
Rot. Bonds4

About 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone

1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone (PubChem CID 113412124) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone
PubChem CID113412124
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CC2CCCC(N)C2C1
InChIInChI=1S/C13H24N2O2/c1-2-6-17-9-13(16)15-7-10-4-3-5-12(14)11(10)8-15/h10-12H,2-9,14H2,1H3
InChIKeyJVMCBHDYLGCRCC-UHFFFAOYSA-N
XLogP1.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-propoxyacetyl)azetidine-3-carboxylic acid
CID 107938026
1-(3-aminopiperidin-1-yl)-2-propoxyethanone;hydrochloride
CID 119378739
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-2-propoxyethanone
CID 107938523
(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-(1-methylcyclohexyl)methanone
CID 106828108
1-(3,4-diethylpyrrolidin-1-yl)-2-[2-[2-(3,4-diethylpyrrolidin-1-yl)-2-oxoethoxy]ethoxy]ethanone
CID 20583703
1-(3-ethylpyrrolidin-1-yl)-2-propoxyethanone
CID 103747275
1-[2-(hydroxymethyl)morpholin-4-yl]-2-propoxyethanone
CID 103804092
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-propoxyethanone;hydrochloride
CID 119484604
ethyl (3R)-1-(2-propoxyacetyl)piperidine-3-carboxylate
CID 103783648
1-(3-amino-3-methylazetidin-1-yl)-2-propoxyethanone
CID 107941611
1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid
CID 107938324
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone
CID 113414720

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone?
The IUPAC name of 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone (CID 113412124) is 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone?
The canonical SMILES for 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone is CCCOCC(=O)N1CC2CCCC(N)C2C1.
What is the InChIKey of 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone?
The InChIKey is JVMCBHDYLGCRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-2-6-17-9-13(16)15-7-10-4-3-5-12(14)11(10)8-15/h10-12H,2-9,14H2,1H3.
What are the key properties of 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone?
1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone has a molecular weight of 240.35 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-propoxyethanone is sourced from PubChem (CID 113412124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).