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

C12H20N2O — CID 66794660

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
SMILESNCCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C12H20N2O/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h4,10H,1-3,5-9,13H2
InChIKeyUZVQVSXQAXYTTQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.29
Rot. Bonds2

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one (PubChem CID 66794660) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
PubChem CID66794660
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
SMILESNCCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C12H20N2O/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h4,10H,1-3,5-9,13H2
InChIKeyUZVQVSXQAXYTTQ-UHFFFAOYSA-N
XLogP1.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.29
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)-3-aminopropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone
CID 66795103
4-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-oxobutanoic acid
CID 66794632
N-(3-aminopropyl)-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123678533
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-benzylpiperidin-1-yl)pentane-1,5-dione
CID 66794799
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
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
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
N-[3-(cyclopentylcarbamothioylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123235675
3-amino-1-(aziridin-1-yl)propan-1-one
CID 87106938
3-amino-1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119269998

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one (CID 66794660) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one is NCCC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one?
The InChIKey is UZVQVSXQAXYTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h4,10H,1-3,5-9,13H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one has a molecular weight of 208.30 g/mol, XLogP of 1.29, 2 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)-3-aminopropan-1-one is sourced from PubChem (CID 66794660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).