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

C19H21NO — CID 116573424

IUPAC2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESCc1ccc(CC(=O)C2CNCc3ccccc32)cc1C
InChIInChI=1S/C19H21NO/c1-13-7-8-15(9-14(13)2)10-19(21)18-12-20-11-16-5-3-4-6-17(16)18/h3-9,18,20H,10-12H2,1-2H3
InChIKeyLTDDBKVTBAOTHR-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.30
Rot. Bonds3

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

2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (PubChem CID 116573424) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
PubChem CID116573424
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
SMILESCc1ccc(CC(=O)C2CNCc3ccccc32)cc1C
InChIInChI=1S/C19H21NO/c1-13-7-8-15(9-14(13)2)10-19(21)18-12-20-11-16-5-3-4-6-17(16)18/h3-9,18,20H,10-12H2,1-2H3
InChIKeyLTDDBKVTBAOTHR-UHFFFAOYSA-N
XLogP3.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3,4-dimethylphenyl)ethanone
CID 64986764
N-(3,4-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260503
2-(2,6-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 114935408
2-(2,4-difluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573426
3-ethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573420
2-(4-bromo-2-chlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573372
1-(1,2,3,4-tetrahydroisoquinolin-4-yl)but-3-en-1-one
CID 116573282
3-methyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)pentan-1-one
CID 116573323
2-(5-bromothiophen-2-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573285
2-cyclobutyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573329
N-(2,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65261022
2-(1-propan-2-ylpyrazol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone
CID 116573359

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone (CID 116573424) is 2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is Cc1ccc(CC(=O)C2CNCc3ccccc32)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
The InChIKey is LTDDBKVTBAOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-13-7-8-15(9-14(13)2)10-19(21)18-12-20-11-16-5-3-4-6-17(16)18/h3-9,18,20H,10-12H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone?
2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone has a molecular weight of 279.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)ethanone is sourced from PubChem (CID 116573424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).