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

C17H15BrN2O — CID 103853128

IUPAC2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)Cc2ccc(C#N)cc2)c1Br
InChIInChI=1S/C17H15BrN2O/c1-12-4-3-5-15(16(12)18)17(21)20(2)11-14-8-6-13(10-19)7-9-14/h3-9H,11H2,1-2H3
InChIKeyUTMLJRAAJJDWCI-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.90
Rot. Bonds3

About 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide

2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide (PubChem CID 103853128) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide
PubChem CID103853128
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide
SMILESCc1cccc(C(=O)N(C)Cc2ccc(C#N)cc2)c1Br
InChIInChI=1S/C17H15BrN2O/c1-12-4-3-5-15(16(12)18)17(21)20(2)11-14-8-6-13(10-19)7-9-14/h3-9H,11H2,1-2H3
InChIKeyUTMLJRAAJJDWCI-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

N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide
CID 39858837
2-bromo-N,3-dimethyl-N-(pyridin-4-ylmethyl)benzamide
CID 103853024
N-[(4-cyanophenyl)methyl]-N-methylnaphthalene-1-carboxamide
CID 39858954
2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 103754344
2-bromo-N-[(3-bromophenyl)methyl]-N,3-dimethylbenzamide
CID 107982324
2-bromo-N,3-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 103852811
2,4-dibromo-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 103882406
3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide
CID 79459673
2-bromo-N-[(2-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 103852799
2-fluoro-N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 80718972
5-amino-2-chloro-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 61107084
N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 134054747

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide?
The IUPAC name of 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide (CID 103853128) is 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide.
What is the SMILES notation for 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide?
The canonical SMILES for 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide is Cc1cccc(C(=O)N(C)Cc2ccc(C#N)cc2)c1Br.
What is the InChIKey of 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide?
The InChIKey is UTMLJRAAJJDWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-12-4-3-5-15(16(12)18)17(21)20(2)11-14-8-6-13(10-19)7-9-14/h3-9H,11H2,1-2H3.
What are the key properties of 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide?
2-bromo-N-[(4-cyanophenyl)methyl]-N,3-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 2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 103853128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).