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

C17H16BrNO — CID 116549733

IUPAC2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
SMILESO=C(Cc1ccccc1Br)C1Cc2ccccc2CN1
InChIInChI=1S/C17H16BrNO/c18-15-8-4-3-6-13(15)10-17(20)16-9-12-5-1-2-7-14(12)11-19-16/h1-8,16,19H,9-11H2
InChIKeyUSRPQHNDQIJIAZ-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.28
Rot. Bonds3

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

2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone (PubChem CID 116549733) has the molecular formula C17H16BrNO and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
PubChem CID116549733
Molecular FormulaC17H16BrNO
Molecular Weight330.22 g/mol
Exact Mass329.04
IUPAC Name2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
SMILESO=C(Cc1ccccc1Br)C1Cc2ccccc2CN1
InChIInChI=1S/C17H16BrNO/c18-15-8-4-3-6-13(15)10-17(20)16-9-12-5-1-2-7-14(12)11-19-16/h1-8,16,19H,9-11H2
InChIKeyUSRPQHNDQIJIAZ-UHFFFAOYSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-amino-3-pyridinyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549873
2-(4-methylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549786
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-yn-1-one
CID 116549661
2-(4-fluoro-2-methylphenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 114350345
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)but-3-en-1-one
CID 116549670
N-(2,6-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107599706
2-(3,4-dichlorophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone
CID 116549674
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 175030383
1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4962026
1-(1,2,3,4-tetrahydroisoquinolin-3-yl)pent-4-en-1-one
CID 116549717
(2-fluorophenyl)methyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63933032
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone (CID 116549733) is 2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone is O=C(Cc1ccccc1Br)C1Cc2ccccc2CN1.
What is the InChIKey of 2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
The InChIKey is USRPQHNDQIJIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c18-15-8-4-3-6-13(15)10-17(20)16-9-12-5-1-2-7-14(12)11-19-16/h1-8,16,19H,9-11H2.
What are the key properties of 2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone?
2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone has a molecular weight of 330.22 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethanone is sourced from PubChem (CID 116549733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).