2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide

C13H17Br2NO — CID 107984046

IUPAC2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)(C)CCBr)c1Br
InChIInChI=1S/C13H17Br2NO/c1-9-5-4-6-10(11(9)15)12(17)16-13(2,3)7-8-14/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyKSIKQKAXZNRKNK-UHFFFAOYSA-N
MW363.09 g/mol
LogP4.05
Rot. Bonds4

About 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide

2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide (PubChem CID 107984046) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide
PubChem CID107984046
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)(C)CCBr)c1Br
InChIInChI=1S/C13H17Br2NO/c1-9-5-4-6-10(11(9)15)12(17)16-13(2,3)7-8-14/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyKSIKQKAXZNRKNK-UHFFFAOYSA-N
XLogP4.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.05
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

2-bromo-N-(1-hydroxy-2-methylbutan-2-yl)-3-methylbenzamide
CID 113372142
2-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 107984063
2-fluoro-N-(4-hydroxy-2-methylbutan-2-yl)-3-methylbenzamide
CID 113356422
N-(4-hydroxy-2-methylbutan-2-yl)-2-iodo-3-methylbenzamide
CID 103944788
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
2-[(2-bromo-3-methylbenzoyl)amino]oxyacetic acid
CID 107981467
2-bromo-N-[2-(bromomethyl)-2-ethylbutyl]-3-methylbenzamide
CID 106254833
2-bromo-3-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 113338730
ethyl 2-[(2-bromo-3-methylbenzoyl)amino]acetate
CID 103853398
2-bromo-N-(1-chloro-2-methylpropan-2-yl)-3-fluorobenzamide
CID 114295348
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide
CID 107984077

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide (CID 107984046) is 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)NC(C)(C)CCBr)c1Br.
What is the InChIKey of 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide?
The InChIKey is KSIKQKAXZNRKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-9-5-4-6-10(11(9)15)12(17)16-13(2,3)7-8-14/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide?
2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide has a molecular weight of 363.09 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-bromo-2-methylbutan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 107984046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).