4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide

C16H15BrN2O — CID 141421891

IUPAC4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESNC(=O)c1ccc(Br)cc1N1CCc2ccccc2C1
InChIInChI=1S/C16H15BrN2O/c17-13-5-6-14(16(18)20)15(9-13)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2,(H2,18,20)
InChIKeyJZQZERATAAAXCW-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.11
Rot. Bonds2

About 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide

4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (PubChem CID 141421891) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
PubChem CID141421891
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
SMILESNC(=O)c1ccc(Br)cc1N1CCc2ccccc2C1
InChIInChI=1S/C16H15BrN2O/c17-13-5-6-14(16(18)20)15(9-13)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2,(H2,18,20)
InChIKeyJZQZERATAAAXCW-UHFFFAOYSA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
CID 114895122
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
CID 114893895
4-bromo-2-(1,3-dihydroisoindol-2-yl)-N'-hydroxybenzenecarboximidamide
CID 114904035
4-bromo-2-(4-methylpiperidin-1-yl)benzamide
CID 69307708
1-[4-bromo-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanamine
CID 82955235
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 141421893
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
4-bromo-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)benzamide
CID 114905706
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
CID 115367814
2-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 141294642
4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide
CID 107280604

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The IUPAC name of 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide (CID 141421891) is 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide.
What is the SMILES notation for 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The canonical SMILES for 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is NC(=O)c1ccc(Br)cc1N1CCc2ccccc2C1.
What is the InChIKey of 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
The InChIKey is JZQZERATAAAXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-13-5-6-14(16(18)20)15(9-13)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2,(H2,18,20).
What are the key properties of 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide?
4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide has a molecular weight of 331.21 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide is sourced from PubChem (CID 141421891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).