5-bromo-N-(4-cyanobutyl)-2-methylbenzamide

C13H15BrN2O — CID 65307660

IUPAC5-bromo-N-(4-cyanobutyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCCCCC#N
InChIInChI=1S/C13H15BrN2O/c1-10-5-6-11(14)9-12(10)13(17)16-8-4-2-3-7-15/h5-6,9H,2-4,8H2,1H3,(H,16,17)
InChIKeyBEZCTHVTBBHDDI-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.18
Rot. Bonds5

About 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide

5-bromo-N-(4-cyanobutyl)-2-methylbenzamide (PubChem CID 65307660) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(4-cyanobutyl)-2-methylbenzamide
PubChem CID65307660
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-bromo-N-(4-cyanobutyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCCCCC#N
InChIInChI=1S/C13H15BrN2O/c1-10-5-6-11(14)9-12(10)13(17)16-8-4-2-3-7-15/h5-6,9H,2-4,8H2,1H3,(H,16,17)
InChIKeyBEZCTHVTBBHDDI-UHFFFAOYSA-N
XLogP3.18
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-cyanobutyl)-2-fluorobenzamide
CID 63284457
5-bromo-N-(5-chloropentyl)-2-methylbenzamide
CID 107321142
5-[(5-bromo-2-methylbenzoyl)amino]pentanoic acid
CID 65308128
5-bromo-2-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920100
N-(4-cyanobutyl)-4-hydroxy-2-methylbenzamide
CID 103865446
5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372673
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500891
5-bromo-2-methyl-N-(2-methylpropyl)benzamide
CID 65308117
5-bromo-N-cyano-2-methylbenzamide
CID 79194452
5-bromo-N-(2,2-difluoroethyl)-2-methylbenzamide
CID 79078701
5-bromo-2-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 65309104
5-bromo-N-(1-cyanobutan-2-yl)-2-methylbenzamide
CID 65308104

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide (CID 65307660) is 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NCCCCC#N.
What is the InChIKey of 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide?
The InChIKey is BEZCTHVTBBHDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-10-5-6-11(14)9-12(10)13(17)16-8-4-2-3-7-15/h5-6,9H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide?
5-bromo-N-(4-cyanobutyl)-2-methylbenzamide has a molecular weight of 295.18 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-cyanobutyl)-2-methylbenzamide is sourced from PubChem (CID 65307660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).