1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one

C12H22N2O — CID 43620385

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
SMILESCC(N)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H22N2O/c1-9(13)12(15)14-7-6-10-4-2-3-5-11(10)8-14/h9-11H,2-8,13H2,1H3
InChIKeyNNYGJYUWTOGYKE-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.37
Rot. Bonds1

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one (PubChem CID 43620385) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
PubChem CID43620385
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one
SMILESCC(N)C(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H22N2O/c1-9(13)12(15)14-7-6-10-4-2-3-5-11(10)8-14/h9-11H,2-8,13H2,1H3
InChIKeyNNYGJYUWTOGYKE-UHFFFAOYSA-N
XLogP1.37
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one with MolForge

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopentan-1-one
CID 43650387
2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one
CID 81199953
(2R)-2-amino-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propan-1-one;hydrochloride
CID 120873110
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
[(2S)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9225449
[(2S)-1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 9225446
(2R)-2-amino-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 86323735
2-amino-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115734771
(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 61156147
(2R)-2-amino-1-(3,5-dimethylazepan-1-yl)propan-1-one
CID 130747616
2-amino-1-(3-chloropiperidin-1-yl)propan-1-one
CID 77143696

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one (CID 43620385) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one is CC(N)C(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one?
The InChIKey is NNYGJYUWTOGYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-9(13)12(15)14-7-6-10-4-2-3-5-11(10)8-14/h9-11H,2-8,13H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-aminopropan-1-one is sourced from PubChem (CID 43620385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).