3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide

C16H14BrN3O — CID 107872715

IUPAC3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide
SMILESCc1c(N)cc(Br)cc1C(=O)N(C)c1cccc(C#N)c1
InChIInChI=1S/C16H14BrN3O/c1-10-14(7-12(17)8-15(10)19)16(21)20(2)13-5-3-4-11(6-13)9-18/h3-8H,19H2,1-2H3
InChIKeyIVSQPCWNNJCMRV-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.49
Rot. Bonds2

About 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide

3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide (PubChem CID 107872715) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide
PubChem CID107872715
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide
SMILESCc1c(N)cc(Br)cc1C(=O)N(C)c1cccc(C#N)c1
InChIInChI=1S/C16H14BrN3O/c1-10-14(7-12(17)8-15(10)19)16(21)20(2)13-5-3-4-11(6-13)9-18/h3-8H,19H2,1-2H3
InChIKeyIVSQPCWNNJCMRV-UHFFFAOYSA-N
XLogP3.49
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 79723280
2-amino-N-(3-cyanophenyl)-4,5-difluoro-N-methylbenzamide
CID 62980898
3-amino-5-bromo-N,2-dimethyl-N-pyridin-3-ylbenzamide
CID 107872797
3-chloro-N-(3-cyanophenyl)-N,2-dimethylbenzamide
CID 107096775
3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969
3,5-diamino-N-(3-cyanophenyl)-N-methylbenzamide
CID 62983145
5-bromo-N-(3-cyanophenyl)-N-methylthiophene-2-carboxamide
CID 47407994
3-bromo-N-(3-cyanophenyl)-N,4-dimethylbenzamide
CID 79467111
5-amino-N-(3-cyanophenyl)-N,1-dimethylpyrazole-4-carboxamide
CID 115330802
6-bromo-N-(3-cyanophenyl)-N-methylpyridine-2-carboxamide
CID 103874290
5-bromo-N-(3-cyanophenyl)-N-methylpyridine-2-carboxamide
CID 62981357
2-chloro-N-(3-cyanophenyl)-3-fluoro-N-methylbenzamide
CID 79035918

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide?
The IUPAC name of 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide (CID 107872715) is 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide is Cc1c(N)cc(Br)cc1C(=O)N(C)c1cccc(C#N)c1.
What is the InChIKey of 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide?
The InChIKey is IVSQPCWNNJCMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-10-14(7-12(17)8-15(10)19)16(21)20(2)13-5-3-4-11(6-13)9-18/h3-8H,19H2,1-2H3.
What are the key properties of 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide?
3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide has a molecular weight of 344.21 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(3-cyanophenyl)-N,2-dimethylbenzamide is sourced from PubChem (CID 107872715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).