4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one

C19H21NO — CID 116612476

IUPAC4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one
SMILESO=C(CCCc1ccccc1)c1cccc2c1CCNC2
InChIInChI=1S/C19H21NO/c21-19(11-4-8-15-6-2-1-3-7-15)18-10-5-9-16-14-20-13-12-17(16)18/h1-3,5-7,9-10,20H,4,8,11-14H2
InChIKeyZPQONFYKZIWTPG-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.54
Rot. Bonds5

About 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one

4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one (PubChem CID 116612476) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one
PubChem CID116612476
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one
SMILESO=C(CCCc1ccccc1)c1cccc2c1CCNC2
InChIInChI=1S/C19H21NO/c21-19(11-4-8-15-6-2-1-3-7-15)18-10-5-9-16-14-20-13-12-17(16)18/h1-3,5-7,9-10,20H,4,8,11-14H2
InChIKeyZPQONFYKZIWTPG-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one
CID 116612471
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612555
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612545
N,N-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557956
2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612571
1-(2-methylphenyl)-4-phenylbutan-1-one
CID 62621150
2-(1-methylpyrazol-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612581
2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612533
2-(2,5-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612566
N-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558148
cyclopentyl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612426
N-(cyclopropylmethyl)-N-ethyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558608

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one?
The IUPAC name of 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one (CID 116612476) is 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one.
What is the SMILES notation for 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one?
The canonical SMILES for 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one is O=C(CCCc1ccccc1)c1cccc2c1CCNC2.
What is the InChIKey of 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one?
The InChIKey is ZPQONFYKZIWTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c21-19(11-4-8-15-6-2-1-3-7-15)18-10-5-9-16-14-20-13-12-17(16)18/h1-3,5-7,9-10,20H,4,8,11-14H2.
What are the key properties of 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one?
4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one has a molecular weight of 279.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one is sourced from PubChem (CID 116612476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).