6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

C18H24BrNO — CID 4728170

IUPAC6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)cc1C
InChIInChI=1S/C18H24BrNO/c1-11-6-7-13(10-12(11)2)20-15(21)18-9-8-17(5,14(18)19)16(18,3)4/h6-7,10,14H,8-9H2,1-5H3,(H,20,21)
InChIKeyGLUDUQADVSZAKU-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.83
Rot. Bonds2

About 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4728170) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4728170
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)cc1C
InChIInChI=1S/C18H24BrNO/c1-11-6-7-13(10-12(11)2)20-15(21)18-9-8-17(5,14(18)19)16(18,3)4/h6-7,10,14H,8-9H2,1-5H3,(H,20,21)
InChIKeyGLUDUQADVSZAKU-UHFFFAOYSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.83
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

6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728172
(1R,4S,6R)-6-bromo-N-(4-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11881511
6-bromo-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861452
6-bromo-N-[5-[(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)amino]naphthalen-1-yl]-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861466
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98144370
(1R,4R,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98130303
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide
CID 3525410
N-(3,4-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 142139322
6-bromo-4,5,5-trimethyl-N-(2-phenylsulfanylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4728183
[4-(6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carbonyl)oxyphenyl] 6-bromo-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxylate
CID 4861465
(1S,4S)-N-(3,4-dimethylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 7123925
1-N-(4-tert-butylphenyl)-1-N'-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981391

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4728170) is 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is Cc1ccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)cc1C.
What is the InChIKey of 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is GLUDUQADVSZAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-11-6-7-13(10-12(11)2)20-15(21)18-9-8-17(5,14(18)19)16(18,3)4/h6-7,10,14H,8-9H2,1-5H3,(H,20,21).
What are the key properties of 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 350.30 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4728170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).