2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone

C17H16BrNO — CID 116612555

IUPAC2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)c1cccc2c1CCNC2
InChIInChI=1S/C17H16BrNO/c18-14-6-4-12(5-7-14)10-17(20)16-3-1-2-13-11-19-9-8-15(13)16/h1-7,19H,8-11H2
InChIKeyNPUVRZZNVIXXGB-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.52
Rot. Bonds3

About 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone

2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone (PubChem CID 116612555) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
PubChem CID116612555
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)c1cccc2c1CCNC2
InChIInChI=1S/C17H16BrNO/c18-14-6-4-12(5-7-14)10-17(20)16-3-1-2-13-11-19-9-8-15(13)16/h1-7,19H,8-11H2
InChIKeyNPUVRZZNVIXXGB-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612533
2-(1-methylpyrazol-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612581
2-(5-chloro-2-fluorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 103052474
2-(2,5-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612566
1-(1,2,3,4-tetrahydroisoquinolin-5-yl)pentan-1-one
CID 116612471
4-phenyl-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)butan-1-one
CID 116612476
2-propoxy-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612571
N-(5-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558783
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612545
2-(4-bromophenyl)-1-(2-hydroxyphenyl)ethanone
CID 118516182
N,N-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104557956
cyclopentyl(1,2,3,4-tetrahydroisoquinolin-5-yl)methanone
CID 116612426

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone (CID 116612555) is 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone is O=C(Cc1ccc(Br)cc1)c1cccc2c1CCNC2.
What is the InChIKey of 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
The InChIKey is NPUVRZZNVIXXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c18-14-6-4-12(5-7-14)10-17(20)16-3-1-2-13-11-19-9-8-15(13)16/h1-7,19H,8-11H2.
What are the key properties of 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone?
2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone has a molecular weight of 330.23 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone is sourced from PubChem (CID 116612555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).