N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide

C13H17BrClNO — CID 82891279

IUPACN-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NC(CBr)C(C)C
InChIInChI=1S/C13H17BrClNO/c1-8(2)12(7-14)16-13(17)11-6-10(15)5-4-9(11)3/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyWHGSDYSYIIGIBA-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.80
Rot. Bonds4

About N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide

N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide (PubChem CID 82891279) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide
PubChem CID82891279
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NC(CBr)C(C)C
InChIInChI=1S/C13H17BrClNO/c1-8(2)12(7-14)16-13(17)11-6-10(15)5-4-9(11)3/h4-6,8,12H,7H2,1-3H3,(H,16,17)
InChIKeyWHGSDYSYIIGIBA-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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

5-chloro-N-(1-hydroxypropan-2-yl)-2-methylbenzamide
CID 115532816
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 91660036
5-chloro-N-(4-hydroxybutan-2-yl)-2-methylbenzamide
CID 115532903
N-(1-bromo-3-methylbutan-2-yl)-3,5-dichlorobenzamide
CID 114316290
5-chloro-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 79249540
5-chloro-N-(1-cyano-2-methylpropyl)-2-methylbenzamide
CID 113329999
N-(1-chloro-3-methylbutan-2-yl)-5-fluoro-2-methylbenzamide
CID 114305601
N-(6-bromohexyl)-5-chloro-2-methylbenzamide
CID 107847963
2-bromo-N-(1-bromo-3-methylbutan-2-yl)benzamide
CID 114315987
5-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzamide
CID 79252704
N-(1-bromo-3-methylbutan-2-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 104672746
2-bromo-5-chloro-N-(1-ethoxy-3-methylbutan-2-yl)benzamide
CID 103278099

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide (CID 82891279) is N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide is Cc1ccc(Cl)cc1C(=O)NC(CBr)C(C)C.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide?
The InChIKey is WHGSDYSYIIGIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-8(2)12(7-14)16-13(17)11-6-10(15)5-4-9(11)3/h4-6,8,12H,7H2,1-3H3,(H,16,17).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide?
N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-5-chloro-2-methylbenzamide is sourced from PubChem (CID 82891279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).