3-bromo-N-(2-bromopropyl)-2-methylbenzamide

C11H13Br2NO — CID 114308590

IUPAC3-bromo-N-(2-bromopropyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCC(C)Br
InChIInChI=1S/C11H13Br2NO/c1-7(12)6-14-11(15)9-4-3-5-10(13)8(9)2/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyJEPCKUPRNBGEEB-UHFFFAOYSA-N
MW335.04 g/mol
LogP3.27
Rot. Bonds3

About 3-bromo-N-(2-bromopropyl)-2-methylbenzamide

3-bromo-N-(2-bromopropyl)-2-methylbenzamide (PubChem CID 114308590) has the molecular formula C11H13Br2NO and a molecular weight of 335.04 g/mol. Its IUPAC name is 3-bromo-N-(2-bromopropyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-bromopropyl)-2-methylbenzamide
PubChem CID114308590
Molecular FormulaC11H13Br2NO
Molecular Weight335.04 g/mol
Exact Mass332.94
IUPAC Name3-bromo-N-(2-bromopropyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)NCC(C)Br
InChIInChI=1S/C11H13Br2NO/c1-7(12)6-14-11(15)9-4-3-5-10(13)8(9)2/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeyJEPCKUPRNBGEEB-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.04
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-bromo-N-(2-bromoprop-2-enyl)-2-methylbenzamide
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3-bromo-N-(2-chloroprop-2-enyl)-2-methylbenzamide
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3-bromo-N-(2-bromopropyl)-N,2-dimethylbenzamide
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(2S)-2-[(3-bromo-2-methylbenzoyl)amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-bromopropyl)-2-methylbenzamide?
The IUPAC name of 3-bromo-N-(2-bromopropyl)-2-methylbenzamide (CID 114308590) is 3-bromo-N-(2-bromopropyl)-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-bromopropyl)-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2-bromopropyl)-2-methylbenzamide is Cc1c(Br)cccc1C(=O)NCC(C)Br.
What is the InChIKey of 3-bromo-N-(2-bromopropyl)-2-methylbenzamide?
The InChIKey is JEPCKUPRNBGEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO/c1-7(12)6-14-11(15)9-4-3-5-10(13)8(9)2/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-bromo-N-(2-bromopropyl)-2-methylbenzamide?
3-bromo-N-(2-bromopropyl)-2-methylbenzamide has a molecular weight of 335.04 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-bromopropyl)-2-methylbenzamide is sourced from PubChem (CID 114308590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).