1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone

C17H26N2O — CID 164784627

IUPAC1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCc2cc(C(C)(C)C)ccc2C1
InChIInChI=1S/C17H26N2O/c1-17(2,3)15-7-6-14-11-19(9-8-13(14)10-15)16(20)12-18(4)5/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyJYSCGUGBOGQKIQ-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.43
Rot. Bonds2

About 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone

1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone (PubChem CID 164784627) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
PubChem CID164784627
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCc2cc(C(C)(C)C)ccc2C1
InChIInChI=1S/C17H26N2O/c1-17(2,3)15-7-6-14-11-19(9-8-13(14)10-15)16(20)12-18(4)5/h6-7,10H,8-9,11-12H2,1-5H3
InChIKeyJYSCGUGBOGQKIQ-UHFFFAOYSA-N
XLogP2.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(dimethylamino)ethanone
CID 59766994
1-(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-(dimethylamino)propan-1-one
CID 122430084
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethanone
CID 115637892
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718
2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112977567
3-(4-tert-butylphenyl)sulfonyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110410948
2-(7-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120977420
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
6-tert-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 166237499
7-tert-butyl-N-(5-hydroxypentan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110028319
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone?
The IUPAC name of 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone (CID 164784627) is 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone?
The canonical SMILES for 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCc2cc(C(C)(C)C)ccc2C1.
What is the InChIKey of 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone?
The InChIKey is JYSCGUGBOGQKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)15-7-6-14-11-19(9-8-13(14)10-15)16(20)12-18(4)5/h6-7,10H,8-9,11-12H2,1-5H3.
What are the key properties of 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone?
1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone has a molecular weight of 274.41 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone is sourced from PubChem (CID 164784627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).