2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C16H24N2O — CID 78791109

IUPAC2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCCCN(C)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H24N2O/c1-3-4-10-17(2)13-16(19)18-11-9-14-7-5-6-8-15(14)12-18/h5-8H,3-4,9-13H2,1-2H3
InChIKeyLIRZAHUHJUDQAV-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.30
Rot. Bonds5

About 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 78791109) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID78791109
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCCCN(C)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H24N2O/c1-3-4-10-17(2)13-16(19)18-11-9-14-7-5-6-8-15(14)12-18/h5-8H,3-4,9-13H2,1-2H3
InChIKeyLIRZAHUHJUDQAV-UHFFFAOYSA-N
XLogP2.30
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 60689034
N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989143
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylmethanesulfonamide
CID 30464642
1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine
CID 111158337
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
2-[butyl(methyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002124
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethanone
CID 115637892
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 78791109) is 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCCCN(C)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is LIRZAHUHJUDQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-4-10-17(2)13-16(19)18-11-9-14-7-5-6-8-15(14)12-18/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 260.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 78791109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).