1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone

C12H15NO — CID 129028557

IUPAC1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
SMILESCC(=O)C1Cc2ccccc2C(C)N1
InChIInChI=1S/C12H15NO/c1-8-11-6-4-3-5-10(11)7-12(13-8)9(2)14/h3-6,8,12-13H,7H2,1-2H3
InChIKeyXTFZDBUIRAGZRU-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.85
Rot. Bonds1

About 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone

1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone (PubChem CID 129028557) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
PubChem CID129028557
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
SMILESCC(=O)C1Cc2ccccc2C(C)N1
InChIInChI=1S/C12H15NO/c1-8-11-6-4-3-5-10(11)7-12(13-8)9(2)14/h3-6,8,12-13H,7H2,1-2H3
InChIKeyXTFZDBUIRAGZRU-UHFFFAOYSA-N
XLogP1.85
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)propan-1-one
CID 123268404
1-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 57259590
6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 22326243
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl iodide
CID 22956884
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 115780164
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetamide
CID 2753031
1-(2-methyl-1,2,3,4-tetrahydroquinolin-3-yl)ethanone
CID 15269713
N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 130969150
3-methyl-1-propan-2-yl-1,2,3,4-tetrahydroisoquinoline
CID 64686607
(1R,2S)-1-amino-2,3-dihydro-1H-indene-2-carboxylic acid
CID 70327463
(3R)-5-bromo-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 156762888
1-[(3S)-8-hydroxy-1,2,3,4-tetrahydroisoquinolin-3-yl]ethanone
CID 59916130

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
The IUPAC name of 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone (CID 129028557) is 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
The canonical SMILES for 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone is CC(=O)C1Cc2ccccc2C(C)N1.
What is the InChIKey of 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
The InChIKey is XTFZDBUIRAGZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8-11-6-4-3-5-10(11)7-12(13-8)9(2)14/h3-6,8,12-13H,7H2,1-2H3.
What are the key properties of 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone has a molecular weight of 189.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone is sourced from PubChem (CID 129028557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).