5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide

C13H17BrClNO — CID 115364480

IUPAC5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCC(C)(C)CCl
InChIInChI=1S/C13H17BrClNO/c1-9-4-5-10(14)6-11(9)12(17)16-8-13(2,3)7-15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyFTHIKXPSMBFBOQ-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.75
Rot. Bonds4

About 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide

5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide (PubChem CID 115364480) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
PubChem CID115364480
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCC(C)(C)CCl
InChIInChI=1S/C13H17BrClNO/c1-9-4-5-10(14)6-11(9)12(17)16-8-13(2,3)7-15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyFTHIKXPSMBFBOQ-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.75
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

4-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 115364523
5-bromo-2-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 115364457
5-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 82890585
5-bromo-N-(2-cyano-2-methylpropyl)-2-methylbenzamide
CID 113372673
5-bromo-N-(3,3-dimethyl-2-oxobutyl)-2-methylbenzamide
CID 65307856
5-bromo-N-(5-chloropentyl)-2-methylbenzamide
CID 107321142
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
2-bromo-4-chloro-N-(3-chloro-2,2-dimethylpropyl)benzamide
CID 107994084
4-bromo-N-(5-chloro-2,2-dimethylpentyl)-2-methylbenzamide
CID 106144494
5-bromo-2-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 65309624
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-2-methylbenzamide
CID 65308301
5-bromo-2-methyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500891

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide?
The IUPAC name of 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide (CID 115364480) is 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NCC(C)(C)CCl.
What is the InChIKey of 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide?
The InChIKey is FTHIKXPSMBFBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9-4-5-10(14)6-11(9)12(17)16-8-13(2,3)7-15/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide?
5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide is sourced from PubChem (CID 115364480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).