1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C12H16N2O — CID 115023573

IUPAC1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2c(ccc(C)c2N)C1
InChIInChI=1S/C12H16N2O/c1-8-3-4-10-7-14(9(2)15)6-5-11(10)12(8)13/h3-4H,5-7,13H2,1-2H3
InChIKeyATNDKDPYTQGBOG-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.48
Rot. Bonds

About 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 115023573) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID115023573
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2c(ccc(C)c2N)C1
InChIInChI=1S/C12H16N2O/c1-8-3-4-10-7-14(9(2)15)6-5-11(10)12(8)13/h3-4H,5-7,13H2,1-2H3
InChIKeyATNDKDPYTQGBOG-UHFFFAOYSA-N
XLogP1.48
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 58777842
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
1-(8-amino-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70564314
tert-butyl N-[4-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456692
1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 16750376
1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)ethanone;ethane
CID 177140878
1-(1-iodo-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)ethanone
CID 170243984
1-[6-methoxy-5-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 174605391
N-(2-acetyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585852
1-[9-(methoxymethylidene)-1,2,4,10-tetrahydrobenzo[f]isoquinolin-3-yl]ethanone
CID 57006302
2-acetyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
CID 53302222
1-(7-methylsulfinyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 23336529

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 115023573) is 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCc2c(ccc(C)c2N)C1.
What is the InChIKey of 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ATNDKDPYTQGBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8-3-4-10-7-14(9(2)15)6-5-11(10)12(8)13/h3-4H,5-7,13H2,1-2H3.
What are the key properties of 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 204.27 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 115023573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).