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

C16H16BrN3O — CID 107280604

IUPAC4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide
SMILESNC(=O)c1ccc(N2CCc3c(N)cccc3C2)cc1Br
InChIInChI=1S/C16H16BrN3O/c17-14-8-11(4-5-13(14)16(19)21)20-7-6-12-10(9-20)2-1-3-15(12)18/h1-5,8H,6-7,9,18H2,(H2,19,21)
InChIKeyYTHOFJXYKCZDAU-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.69
Rot. Bonds2

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

4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide (PubChem CID 107280604) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide.

Molecular Properties

Compound Name4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide
PubChem CID107280604
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide
SMILESNC(=O)c1ccc(N2CCc3c(N)cccc3C2)cc1Br
InChIInChI=1S/C16H16BrN3O/c17-14-8-11(4-5-13(14)16(19)21)20-7-6-12-10(9-20)2-1-3-15(12)18/h1-5,8H,6-7,9,18H2,(H2,19,21)
InChIKeyYTHOFJXYKCZDAU-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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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide?
The IUPAC name of 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide (CID 107280604) is 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide.
What is the SMILES notation for 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide?
The canonical SMILES for 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide is NC(=O)c1ccc(N2CCc3c(N)cccc3C2)cc1Br.
What is the InChIKey of 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide?
The InChIKey is YTHOFJXYKCZDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c17-14-8-11(4-5-13(14)16(19)21)20-7-6-12-10(9-20)2-1-3-15(12)18/h1-5,8H,6-7,9,18H2,(H2,19,21).
What are the key properties of 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide?
4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-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 4-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-bromobenzamide is sourced from PubChem (CID 107280604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).