1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone

C16H23NO — CID 138530645

IUPAC1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2cc(C(C)C)ccc2C1(C)C
InChIInChI=1S/C16H23NO/c1-11(2)13-6-7-15-14(10-13)8-9-17(12(3)18)16(15,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyBOXCLRHRCHTHCE-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.45
Rot. Bonds1

About 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone

1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone (PubChem CID 138530645) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone
PubChem CID138530645
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2cc(C(C)C)ccc2C1(C)C
InChIInChI=1S/C16H23NO/c1-11(2)13-6-7-15-14(10-13)8-9-17(12(3)18)16(15,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyBOXCLRHRCHTHCE-UHFFFAOYSA-N
XLogP3.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1-dimethyl-2,6-di(propan-2-yl)-3,4-dihydroisoquinoline
CID 155709769
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
1',6-di(propan-2-yl)spiro[1,2-dihydroindene-3,4'-piperidine]
CID 170688151
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456931
2-ethyl-1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinoline;2-[7-(fluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dimethylacetamide
CID 155709756
[(2R,4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] acetate
CID 10892811
[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone
CID 139072989
(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid
CID 162424073
(2-methyl-5-propan-2-yl-1,3-dihydroinden-2-yl)methyl acetate
CID 121484853
(3R)-6-propan-2-ylspiro[1,2-dihydroindene-3,5'-pyrrolidine]-2'-one
CID 167207593
acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 176703540
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone?
The IUPAC name of 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone (CID 138530645) is 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone is CC(=O)N1CCc2cc(C(C)C)ccc2C1(C)C.
What is the InChIKey of 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone?
The InChIKey is BOXCLRHRCHTHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11(2)13-6-7-15-14(10-13)8-9-17(12(3)18)16(15,4)5/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone?
1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone has a molecular weight of 245.37 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dimethyl-6-propan-2-yl-3,4-dihydroisoquinolin-2-yl)ethanone is sourced from PubChem (CID 138530645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).