3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide

C13H16BrNO — CID 79466662

IUPAC3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2(C)C)cc1Br
InChIInChI=1S/C13H16BrNO/c1-8-4-5-9(6-10(8)14)12(16)15-11-7-13(11,2)3/h4-6,11H,7H2,1-3H3,(H,15,16)
InChIKeySHULQBQWPWWQIN-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.29
Rot. Bonds2

About 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide

3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide (PubChem CID 79466662) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide
PubChem CID79466662
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2(C)C)cc1Br
InChIInChI=1S/C13H16BrNO/c1-8-4-5-9(6-10(8)14)12(16)15-11-7-13(11,2)3/h4-6,11H,7H2,1-3H3,(H,15,16)
InChIKeySHULQBQWPWWQIN-UHFFFAOYSA-N
XLogP3.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-bromo-N-(2-bromocycloheptyl)-4-methylbenzamide
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3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
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1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
4-bromo-N-cyclopentyl-3-methylbenzamide
CID 46738751
2,4-dibromo-N-(2,2-dimethylcyclopropyl)benzamide
CID 103882627
3-bromo-4-methyl-N-(2-methylpiperidin-3-yl)benzamide;hydrochloride
CID 120575414
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
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N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide (CID 79466662) is 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide?
The InChIKey is SHULQBQWPWWQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-8-4-5-9(6-10(8)14)12(16)15-11-7-13(11,2)3/h4-6,11H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide?
3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide has a molecular weight of 282.18 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,2-dimethylcyclopropyl)-4-methylbenzamide is sourced from PubChem (CID 79466662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).