N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide

C13H18BrNO — CID 114307956

IUPACN-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)CBr)c(C)c1
InChIInChI=1S/C13H18BrNO/c1-9-5-6-11(10(2)7-9)12(16)15-13(3,4)8-14/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyVLKYOTMIFOLLSD-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.21
Rot. Bonds3

About N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide

N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide (PubChem CID 114307956) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide
PubChem CID114307956
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC NameN-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(C)(C)CBr)c(C)c1
InChIInChI=1S/C13H18BrNO/c1-9-5-6-11(10(2)7-9)12(16)15-13(3,4)8-14/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyVLKYOTMIFOLLSD-UHFFFAOYSA-N
XLogP3.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.21
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-bromo-2-methylpropan-2-yl)-5-methylbenzamide
CID 114308205
N-(4-hydroxy-2-methylbutan-2-yl)-2,4-dimethylbenzamide
CID 115869801
N-(1-bromo-2-phenylpropan-2-yl)-2,4-dimethylbenzamide
CID 105060041
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
N-(1-bromo-2-methylpropan-2-yl)-2-(2,5-dimethylphenyl)acetamide
CID 114308151
N-(1-bromo-2-methylpropan-2-yl)-2,4-difluorobenzamide
CID 114308135
2,4-dimethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78785997
4-bromo-N-(1-bromo-2-methylpropan-2-yl)-2-fluorobenzamide
CID 114308107
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-hydroxy-4-methylbenzamide
CID 104579469
4-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzamide
CID 106095391
5-bromo-N-(1-bromo-2-methylpropan-2-yl)-2-hydroxybenzamide
CID 107730406
N-(1-amino-2-methylpropan-2-yl)-2,5-dimethylbenzamide;hydrochloride
CID 119523285

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide?
The IUPAC name of N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide (CID 114307956) is N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide.
What is the SMILES notation for N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide?
The canonical SMILES for N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide is Cc1ccc(C(=O)NC(C)(C)CBr)c(C)c1.
What is the InChIKey of N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide?
The InChIKey is VLKYOTMIFOLLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-9-5-6-11(10(2)7-9)12(16)15-13(3,4)8-14/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide?
N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide has a molecular weight of 284.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-2-methylpropan-2-yl)-2,4-dimethylbenzamide is sourced from PubChem (CID 114307956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).