2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide

C11H13Br2NO — CID 81117833

IUPAC2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(C)CCBr)c1
InChIInChI=1S/C11H13Br2NO/c1-8-3-4-10(13)9(7-8)11(15)14(2)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyUULBWHBKFXJFJT-UHFFFAOYSA-N
MW335.04 g/mol
LogP3.22
Rot. Bonds3

About 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide

2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide (PubChem CID 81117833) has the molecular formula C11H13Br2NO and a molecular weight of 335.04 g/mol. Its IUPAC name is 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
PubChem CID81117833
Molecular FormulaC11H13Br2NO
Molecular Weight335.04 g/mol
Exact Mass332.94
IUPAC Name2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(C)CCBr)c1
InChIInChI=1S/C11H13Br2NO/c1-8-3-4-10(13)9(7-8)11(15)14(2)6-5-12/h3-4,7H,5-6H2,1-2H3
InChIKeyUULBWHBKFXJFJT-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.04
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-cyanoethyl)-N,5-dimethylbenzamide
CID 80977004
2-bromo-N-(3-methoxypropyl)-N,5-dimethylbenzamide
CID 80992265
2-bromo-N,5-dimethyl-N-pent-4-enylbenzamide
CID 115702280
2-bromo-N,5-dimethyl-N-(2-methylpropyl)benzamide
CID 80980455
N-(3-amino-4-methylpentyl)-2-bromo-N,5-dimethylbenzamide
CID 115317454
2-bromo-N,5-dimethyl-N-(2-methylprop-2-enyl)benzamide
CID 115968411
2-bromo-N-(2-bromoethyl)-N-cyclobutyl-5-methylbenzamide
CID 102872929
2-bromo-N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N,5-dimethylbenzamide
CID 100681249
2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide
CID 81109663
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
2-bromo-N,5-dimethyl-N-pentan-3-ylbenzamide
CID 80979017
2-bromo-N-[2-(dimethylamino)ethyl]-5-methyl-N-propylbenzamide
CID 81005126

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide?
The IUPAC name of 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide (CID 81117833) is 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide?
The canonical SMILES for 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide is Cc1ccc(Br)c(C(=O)N(C)CCBr)c1.
What is the InChIKey of 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide?
The InChIKey is UULBWHBKFXJFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO/c1-8-3-4-10(13)9(7-8)11(15)14(2)6-5-12/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide?
2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide has a molecular weight of 335.04 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide is sourced from PubChem (CID 81117833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).