2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide

C16H16BrN3O — CID 114895122

IUPAC2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
SMILESNC(=O)c1cc(Br)ccc1N1CCc2ccc(N)cc2C1
InChIInChI=1S/C16H16BrN3O/c17-12-2-4-15(14(8-12)16(19)21)20-6-5-10-1-3-13(18)7-11(10)9-20/h1-4,7-8H,5-6,9,18H2,(H2,19,21)
InChIKeyPIFFMTBHFAKGFG-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.69
Rot. Bonds2

About 2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide

2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide (PubChem CID 114895122) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide.

Molecular Properties

Compound Name2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
PubChem CID114895122
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
SMILESNC(=O)c1cc(Br)ccc1N1CCc2ccc(N)cc2C1
InChIInChI=1S/C16H16BrN3O/c17-12-2-4-15(14(8-12)16(19)21)20-6-5-10-1-3-13(18)7-11(10)9-20/h1-4,7-8H,5-6,9,18H2,(H2,19,21)
InChIKeyPIFFMTBHFAKGFG-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

2-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide
CID 114893895
4-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 141421891
5-amino-2-(3-oxo-1,4-diazepan-1-yl)benzamide
CID 65363963
4-(4-bromo-2-carbamoylphenyl)morpholine-2-carboxylic acid
CID 114890055
(6-amino-2,3-dihydroindol-1-yl)-(5-bromo-2-methylphenyl)methanone
CID 65306128
2-(3-amino-4-methylpiperidin-1-yl)-5-bromobenzamide
CID 114894017
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)benzamide
CID 141421893
2-[3-(aminomethyl)piperidin-1-yl]-5-bromobenzamide
CID 114893915
4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-iodoaniline
CID 66093315
5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114896035
5-bromo-2-(3-pyrrolidin-2-ylpiperidin-1-yl)benzamide
CID 114893891
4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile
CID 146108544

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide?
The IUPAC name of 2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide (CID 114895122) is 2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide.
What is the SMILES notation for 2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide?
The canonical SMILES for 2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide is NC(=O)c1cc(Br)ccc1N1CCc2ccc(N)cc2C1.
What is the InChIKey of 2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide?
The InChIKey is PIFFMTBHFAKGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c17-12-2-4-15(14(8-12)16(19)21)20-6-5-10-1-3-13(18)7-11(10)9-20/h1-4,7-8H,5-6,9,18H2,(H2,19,21).
What are the key properties of 2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide?
2-(7-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-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-5-bromobenzamide is sourced from PubChem (CID 114895122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).