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

C16H13BrN2O — CID 115772398

IUPAC4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)c2ccc(C#N)cc2)ccc1Br
InChIInChI=1S/C16H13BrN2O/c1-11-9-13(5-8-15(11)17)16(20)19(2)14-6-3-12(10-18)4-7-14/h3-9H,1-2H3
InChIKeyNXWNYZGZGUAUHP-UHFFFAOYSA-N
MW329.20 g/mol
LogP3.91
Rot. Bonds2

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

4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide (PubChem CID 115772398) has the molecular formula C16H13BrN2O and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide
PubChem CID115772398
Molecular FormulaC16H13BrN2O
Molecular Weight329.20 g/mol
Exact Mass328.02
IUPAC Name4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)c2ccc(C#N)cc2)ccc1Br
InChIInChI=1S/C16H13BrN2O/c1-11-9-13(5-8-15(11)17)16(20)19(2)14-6-3-12(10-18)4-7-14/h3-9H,1-2H3
InChIKeyNXWNYZGZGUAUHP-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

4-bromo-N,3-dimethyl-N-(4-methylphenyl)benzamide
CID 112705888
6-bromo-N-(4-cyanophenyl)-N-methylpyridine-3-carboxamide
CID 66463352
3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide
CID 79467111
N-(4-cyanophenyl)-N,2,4-trimethylbenzamide
CID 62982931
5-amino-2-bromo-N-(4-cyanophenyl)-N-methylbenzamide
CID 62983322
3,5-dichloro-N-(4-cyanophenyl)-N-methylbenzamide
CID 62981026
N-(4-cyanophenyl)-4-hydroxy-N,2-dimethylbenzamide
CID 107671429
N-(4-cyanophenyl)-3-(dimethylamino)-N-methylbenzamide
CID 62983461
N-(4-cyanophenyl)-N-methyl-3-sulfanylbenzamide
CID 107028997
N-(4-cyanophenyl)-N,2-dimethylbenzamide
CID 62982757
N-(4-cyanophenyl)-3-methoxy-N-methylbenzamide
CID 62982758
N-(4-cyanophenyl)-N,2-dimethyl-5-sulfanylbenzamide
CID 107028995

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide?
The IUPAC name of 4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide (CID 115772398) is 4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide?
The canonical SMILES for 4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide is Cc1cc(C(=O)N(C)c2ccc(C#N)cc2)ccc1Br.
What is the InChIKey of 4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide?
The InChIKey is NXWNYZGZGUAUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O/c1-11-9-13(5-8-15(11)17)16(20)19(2)14-6-3-12(10-18)4-7-14/h3-9H,1-2H3.
What are the key properties of 4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide?
4-bromo-N-(4-cyanophenyl)-N,3-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 4-bromo-N-(4-cyanophenyl)-N,3-dimethylbenzamide is sourced from PubChem (CID 115772398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).