3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide

C16H15BrN2O — CID 80554328

IUPAC3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
SMILESO=C(Nc1cccc2c1CCNC2)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O/c17-13-5-1-3-11(9-13)16(20)19-15-6-2-4-12-10-18-8-7-14(12)15/h1-6,9,18H,7-8,10H2,(H,19,20)
InChIKeyOVXPMKCRWRDQOW-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.35
Rot. Bonds2

About 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide

3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide (PubChem CID 80554328) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
PubChem CID80554328
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
SMILESO=C(Nc1cccc2c1CCNC2)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O/c17-13-5-1-3-11(9-13)16(20)19-15-6-2-4-12-10-18-8-7-14(12)15/h1-6,9,18H,7-8,10H2,(H,19,20)
InChIKeyOVXPMKCRWRDQOW-UHFFFAOYSA-N
XLogP3.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-oxo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-pyridine-4-carboxamide
CID 103806791
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-3-carboxamide
CID 80554577
2,6-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547895
4-bromo-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 114490823
N-(5-bromo-2-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558783
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)thiophene-2-carboxamide
CID 80554310
N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 70303028
5-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80547994
2,4-dimethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 43808455
1-ethyl-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyrrole-2-carboxamide
CID 80554412
4-chloro-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 80548205
4-bromo-2-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)benzamide
CID 114490903

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide?
The IUPAC name of 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide (CID 80554328) is 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide?
The canonical SMILES for 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide is O=C(Nc1cccc2c1CCNC2)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide?
The InChIKey is OVXPMKCRWRDQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-13-5-1-3-11(9-13)16(20)19-15-6-2-4-12-10-18-8-7-14(12)15/h1-6,9,18H,7-8,10H2,(H,19,20).
What are the key properties of 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide?
3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide has a molecular weight of 331.21 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide is sourced from PubChem (CID 80554328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).