1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone

C13H18N2O — CID 4016207

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H18N2O/c1-14(2)10-13(16)15-8-7-11-5-3-4-6-12(11)9-15/h3-6H,7-10H2,1-2H3
InChIKeyDFLLHIBMMXEFSM-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.13
Rot. Bonds2

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone (PubChem CID 4016207) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
PubChem CID4016207
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C13H18N2O/c1-14(2)10-13(16)15-8-7-11-5-3-4-6-12(11)9-15/h3-6H,7-10H2,1-2H3
InChIKeyDFLLHIBMMXEFSM-UHFFFAOYSA-N
XLogP1.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethanone
CID 115637892
1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 164784627
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]ethanone
CID 27101948
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30957291

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone (CID 4016207) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone?
The InChIKey is DFLLHIBMMXEFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-14(2)10-13(16)15-8-7-11-5-3-4-6-12(11)9-15/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone has a molecular weight of 218.30 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 4016207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).