2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide

C16H16BrN3O — CID 114893895

IUPAC2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
SMILESNC(=O)c1cc(Br)ccc1N1CCc2c(N)cccc2C1
InChIInChI=1S/C16H16BrN3O/c17-11-4-5-15(13(8-11)16(19)21)20-7-6-12-10(9-20)2-1-3-14(12)18/h1-5,8H,6-7,9,18H2,(H2,19,21)
InChIKeyWSNJFGMLPWJJOS-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.69
Rot. Bonds2

About 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide

2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide (PubChem CID 114893895) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide.

Molecular Properties

Compound Name2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
PubChem CID114893895
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
SMILESNC(=O)c1cc(Br)ccc1N1CCc2c(N)cccc2C1
InChIInChI=1S/C16H16BrN3O/c17-11-4-5-15(13(8-11)16(19)21)20-7-6-12-10(9-20)2-1-3-14(12)18/h1-5,8H,6-7,9,18H2,(H2,19,21)
InChIKeyWSNJFGMLPWJJOS-UHFFFAOYSA-N
XLogP2.69
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide
CID 107280604
2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
CID 114895122
4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 141421891
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 61015190
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone
CID 114522888
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-hydroxyphenyl)methanone
CID 107730011
2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835
2-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-bromophenol
CID 107739144
4-(4-bromo-2-carbamoylphenyl)morpholine-2-carboxylic acid
CID 114890055
3-[(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
CID 61015450
3-amino-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)benzamide
CID 115935111
2-pyridazin-3-yl-3,4-dihydro-1H-isoquinolin-5-amine
CID 62481027

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide?
The IUPAC name of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide (CID 114893895) is 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide.
What is the SMILES notation for 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide?
The canonical SMILES for 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide is NC(=O)c1cc(Br)ccc1N1CCc2c(N)cccc2C1.
What is the InChIKey of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide?
The InChIKey is WSNJFGMLPWJJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c17-11-4-5-15(13(8-11)16(19)21)20-7-6-12-10(9-20)2-1-3-14(12)18/h1-5,8H,6-7,9,18H2,(H2,19,21).
What are the key properties of 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide?
2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide has a molecular weight of 346.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide is sourced from PubChem (CID 114893895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).