3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide

C17H15BrN2O — CID 79459673

IUPAC3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)Cc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C17H15BrN2O/c1-12-3-8-15(9-16(12)18)17(21)20(2)11-14-6-4-13(10-19)5-7-14/h3-9H,11H2,1-2H3
InChIKeyOIJYHZYIRCURPB-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.90
Rot. Bonds3

About 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide

3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide (PubChem CID 79459673) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide
PubChem CID79459673
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N(C)Cc2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C17H15BrN2O/c1-12-3-8-15(9-16(12)18)17(21)20(2)11-14-6-4-13(10-19)5-7-14/h3-9H,11H2,1-2H3
InChIKeyOIJYHZYIRCURPB-UHFFFAOYSA-N
XLogP3.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(4-ethylphenyl)methyl]-N,4-dimethylbenzamide
CID 81458308
N-[(4-cyanophenyl)methyl]-3,4-diethoxy-N-methylbenzamide
CID 39858958
2,4-dibromo-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 103882406
4-cyano-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 23508555
2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide
CID 103853128
3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide
CID 79467111
N-[(5-bromothiophen-3-yl)methyl]-4-cyano-N-methylbenzamide
CID 47389178
N-[(4-cyanophenyl)methyl]-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
CID 39861425
3-bromo-N-(2-cyanopropyl)-N,4-dimethylbenzamide
CID 79467465
3-bromo-N-[(2-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 81472236
N-[(4-cyanophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 39859854
4-N-[(4-cyanophenyl)methyl]-4-N-methyl-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 178070557

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide?
The IUPAC name of 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide (CID 79459673) is 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide?
The canonical SMILES for 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide is Cc1ccc(C(=O)N(C)Cc2ccc(C#N)cc2)cc1Br.
What is the InChIKey of 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide?
The InChIKey is OIJYHZYIRCURPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-12-3-8-15(9-16(12)18)17(21)20(2)11-14-6-4-13(10-19)5-7-14/h3-9H,11H2,1-2H3.
What are the key properties of 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide?
3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide has a molecular weight of 343.22 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 79459673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).