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

C17H26N2O2 — CID 60689034

IUPAC2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCCCN(CCO)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H26N2O2/c1-2-3-9-18(11-12-20)14-17(21)19-10-8-15-6-4-5-7-16(15)13-19/h4-7,20H,2-3,8-14H2,1H3
InChIKeySEZMRVRLZGOENZ-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.67
Rot. Bonds7

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

2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 60689034) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID60689034
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCCCN(CCO)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C17H26N2O2/c1-2-3-9-18(11-12-20)14-17(21)19-10-8-15-6-4-5-7-16(15)13-19/h4-7,20H,2-3,8-14H2,1H3
InChIKeySEZMRVRLZGOENZ-UHFFFAOYSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[butyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 78791109
N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989143
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010043
6-[bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]hexanoic acid
CID 141118832
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
2-[benzyl(ethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108998886
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-[2-hydroxyethyl(propyl)amino]ethanone
CID 60774931
2-[3-aminopropyl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 81493173
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethanone
CID 115637892

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 60689034) is 2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCCCN(CCO)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is SEZMRVRLZGOENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-3-9-18(11-12-20)14-17(21)19-10-8-15-6-4-5-7-16(15)13-19/h4-7,20H,2-3,8-14H2,1H3.
What are the key properties of 2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 290.41 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(2-hydroxyethyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 60689034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).