3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide

C14H19BrN2O — CID 922187

IUPAC3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide
SMILESCC(=NNC(=O)c1ccc(C)c(Br)c1)C(C)(C)C
InChIInChI=1S/C14H19BrN2O/c1-9-6-7-11(8-12(9)15)13(18)17-16-10(2)14(3,4)5/h6-8H,1-5H3,(H,17,18)
InChIKeyAVHDOODKQBSTLQ-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.91
Rot. Bonds2

About 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide

3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide (PubChem CID 922187) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide
PubChem CID922187
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide
SMILESCC(=NNC(=O)c1ccc(C)c(Br)c1)C(C)(C)C
InChIInChI=1S/C14H19BrN2O/c1-9-6-7-11(8-12(9)15)13(18)17-16-10(2)14(3,4)5/h6-8H,1-5H3,(H,17,18)
InChIKeyAVHDOODKQBSTLQ-UHFFFAOYSA-N
XLogP3.91
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide
CID 3260690
3-bromo-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 54777660
3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 135418721
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide
CID 54785013
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
3-bromo-N-[(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 922091
3-bromo-N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-methylbenzamide
CID 17204543
3-bromo-N-(2-cyanopropan-2-yl)-4-methylbenzamide
CID 71865591
3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 81362189
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide (CID 922187) is 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide is CC(=NNC(=O)c1ccc(C)c(Br)c1)C(C)(C)C.
What is the InChIKey of 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide?
The InChIKey is AVHDOODKQBSTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-9-6-7-11(8-12(9)15)13(18)17-16-10(2)14(3,4)5/h6-8H,1-5H3,(H,17,18).
What are the key properties of 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide?
3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide has a molecular weight of 311.22 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide is sourced from PubChem (CID 922187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).