N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C17H17BrN2O — CID 107625201

IUPACN-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESCc1c(Br)cccc1NC(=O)C1CNCc2ccccc21
InChIInChI=1S/C17H17BrN2O/c1-11-15(18)7-4-8-16(11)20-17(21)14-10-19-9-12-5-2-3-6-13(12)14/h2-8,14,19H,9-10H2,1H3,(H,20,21)
InChIKeyCYEPVFRCJVBTOF-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.58
Rot. Bonds2

About N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (PubChem CID 107625201) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
PubChem CID107625201
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESCc1c(Br)cccc1NC(=O)C1CNCc2ccccc21
InChIInChI=1S/C17H17BrN2O/c1-11-15(18)7-4-8-16(11)20-17(21)14-10-19-9-12-5-2-3-6-13(12)14/h2-8,14,19H,9-10H2,1H3,(H,20,21)
InChIKeyCYEPVFRCJVBTOF-UHFFFAOYSA-N
XLogP3.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromo-4-chlorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 81267883
N-(2,5-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65261022
N-(5-bromo-4-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 79735984
N-(1,3-dimethylpyrazol-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 102805529
N-(3,4-dimethylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260503
N-(3-bromo-2-methylphenyl)pyrrolidine-3-carboxamide
CID 103808589
N-(2,5-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260736
N-(2,4-difluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260739
N-(4-hydroxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260610
N-(4-chloro-2-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 107625573
N-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65261026
N-(3-bromo-2-methylphenyl)cyclopentanecarboxamide
CID 103639120

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (CID 107625201) is N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is Cc1c(Br)cccc1NC(=O)C1CNCc2ccccc21.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is CYEPVFRCJVBTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11-15(18)7-4-8-16(11)20-17(21)14-10-19-9-12-5-2-3-6-13(12)14/h2-8,14,19H,9-10H2,1H3,(H,20,21).
What are the key properties of N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 345.24 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 107625201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).