2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H26N2O2 — CID 59396592

IUPAC2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCC(O)CNCC(=O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C21H26N2O2/c1-2-18(24)14-22-15-20(25)23-13-12-16-8-6-7-11-19(16)21(23)17-9-4-3-5-10-17/h3-11,18,21-22,24H,2,12-15H2,1H3
InChIKeyKSXAGXKAFNHWAJ-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.52
Rot. Bonds6

About 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 59396592) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID59396592
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCC(O)CNCC(=O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C21H26N2O2/c1-2-18(24)14-22-15-20(25)23-13-12-16-8-6-7-11-19(16)21(23)17-9-4-3-5-10-17/h3-11,18,21-22,24H,2,12-15H2,1H3
InChIKeyKSXAGXKAFNHWAJ-UHFFFAOYSA-N
XLogP2.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-hydroxypropyl]amino]-1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 25119164
1-[1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-2-hydroxy-3-methoxypropyl]amino]ethanone
CID 59396673
1-[(1S)-6-fluoro-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2R)-2-hydroxypropyl]amino]ethanone
CID 59396445
2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid
CID 123677976
4-oxo-4-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-propylbutanamide
CID 129384270
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-propylbutanamide
CID 46829598
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
1-[1-(2-ethylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[[(2S)-3-methoxy-2-nitrosopropyl]amino]ethanone
CID 89104174
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
1-(1-cyclopentyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-hydroxypropylamino)ethanone
CID 70922986

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 59396592) is 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCC(O)CNCC(=O)N1CCc2ccccc2C1c1ccccc1.
What is the InChIKey of 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is KSXAGXKAFNHWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-2-18(24)14-22-15-20(25)23-13-12-16-8-6-7-11-19(16)21(23)17-9-4-3-5-10-17/h3-11,18,21-22,24H,2,12-15H2,1H3.
What are the key properties of 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 338.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutylamino)-1-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 59396592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).