3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide

C16H13BrN2O — CID 79467111

IUPAC3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)c2cccc(C#N)c2)cc1Br
InChIInChI=1S/C16H13BrN2O/c1-11-6-7-13(9-15(11)17)16(20)19(2)14-5-3-4-12(8-14)10-18/h3-9H,1-2H3
InChIKeyYFAKYSLDSNJKKS-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.91
Rot. Bonds2

About 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide

3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide (PubChem CID 79467111) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide
PubChem CID79467111
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)c2cccc(C#N)c2)cc1Br
InChIInChI=1S/C16H13BrN2O/c1-11-6-7-13(9-15(11)17)16(20)19(2)14-5-3-4-12(8-14)10-18/h3-9H,1-2H3
InChIKeyYFAKYSLDSNJKKS-UHFFFAOYSA-N
XLogP3.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-cyanophenyl)-3-hydroxy-N,4-dimethylbenzamide
CID 62983094
3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
N-(3-cyanophenyl)-N,2-dimethylpyridine-4-carboxamide
CID 106752946
4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide
CID 115772398
3,5-diamino-N-(3-cyanophenyl)-N-methylbenzamide
CID 62983145
3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide
CID 79459673
4-[butyl(methyl)amino]-N-(3-cyanophenyl)-N-methylbenzamide
CID 52822955
6-bromo-N-(3-cyanophenyl)-N-methylpyridine-2-carboxamide
CID 103874290
3-bromo-N-(4-fluorophenyl)-N,4-dimethylbenzamide
CID 79467031
5-bromo-N-(3-cyanophenyl)-N-methylpyridine-2-carboxamide
CID 62981357
5-bromo-N-(3-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 47407994

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide?
The IUPAC name of 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide (CID 79467111) is 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide.
What is the SMILES notation for 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide?
The canonical SMILES for 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)c2cccc(C#N)c2)cc1Br.
What is the InChIKey of 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide?
The InChIKey is YFAKYSLDSNJKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-11-6-7-13(9-15(11)17)16(20)19(2)14-5-3-4-12(8-14)10-18/h3-9H,1-2H3.
What are the key properties of 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide?
3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide has a molecular weight of 329.20 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide is sourced from PubChem (CID 79467111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).