N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide

C13H17BrClNO — CID 63681085

IUPACN-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C(C)(C)CCl
InChIInChI=1S/C13H17BrClNO/c1-8-5-10(14)6-9(2)11(8)16-12(17)13(3,4)7-15/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyIEDCMAVIKWYDPG-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.27
Rot. Bonds3

About N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide

N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide (PubChem CID 63681085) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide
PubChem CID63681085
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide
SMILESCc1cc(Br)cc(C)c1NC(=O)C(C)(C)CCl
InChIInChI=1S/C13H17BrClNO/c1-8-5-10(14)6-9(2)11(8)16-12(17)13(3,4)7-15/h5-6H,7H2,1-4H3,(H,16,17)
InChIKeyIEDCMAVIKWYDPG-UHFFFAOYSA-N
XLogP4.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.27
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

N-(4-bromo-2,6-dimethylphenyl)-2,2,2-trichloroacetamide
CID 880666
N-(3-bromo-5-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 107582673
N-(4-bromo-2,6-dimethylphenyl)-2-methoxy-2-methylpropanamide
CID 103020703
1-(4-bromo-2,6-dimethylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894509
N-[4-bromo-2-[[(2-chlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3-chloro-2,2-dimethylpropanamide
CID 71513973
N-(4-bromo-2,6-dimethylphenyl)-2-cyano-2-methylbutanamide
CID 113270169
3-chloro-N-(2,6-dichloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 83079158
3-chloro-2,2-dimethyl-N-(2,4,6-trichlorophenyl)propanamide
CID 63679954
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 104723119
5-(4-bromo-2,6-dimethylanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47303447
1-(4-bromo-2,6-dimethylphenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754639
N-(4-bromo-2-chloro-6-methylphenyl)-3,3-dimethylbutanamide
CID 58097339

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide?
The IUPAC name of N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide (CID 63681085) is N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide.
What is the SMILES notation for N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide?
The canonical SMILES for N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide is Cc1cc(Br)cc(C)c1NC(=O)C(C)(C)CCl.
What is the InChIKey of N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide?
The InChIKey is IEDCMAVIKWYDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-8-5-10(14)6-9(2)11(8)16-12(17)13(3,4)7-15/h5-6H,7H2,1-4H3,(H,16,17).
What are the key properties of N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide?
N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide has a molecular weight of 318.64 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dimethylphenyl)-3-chloro-2,2-dimethylpropanamide is sourced from PubChem (CID 63681085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).