1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone

C11H18N2O — CID 66795103

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone
SMILESNCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C11H18N2O/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h4,9H,1-3,5-8,12H2
InChIKeyFIRVYUQUUWXYIZ-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.90
Rot. Bonds1

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone (PubChem CID 66795103) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone
PubChem CID66795103
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone
SMILESNCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C11H18N2O/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h4,9H,1-3,5-8,12H2
InChIKeyFIRVYUQUUWXYIZ-UHFFFAOYSA-N
XLogP0.90
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
CID 66794660
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66794632
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 66794354
N-[3-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123719557
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone
CID 123819684
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 66794856
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea
CID 66794822
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione
CID 66794799
N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123970930
N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123837159
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123235675
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethane-1,2-dione
CID 66794649

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone (CID 66795103) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone is NCC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone?
The InChIKey is FIRVYUQUUWXYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h4,9H,1-3,5-8,12H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone has a molecular weight of 194.28 g/mol, XLogP of 0.90, 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-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone is sourced from PubChem (CID 66795103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).