2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane

C17H23Br — CID 55198191

IUPAC2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCc1ccc(C)c(C(Br)CC2CC3CCC2C3)c1
InChIInChI=1S/C17H23Br/c1-11-3-4-12(2)16(7-11)17(18)10-15-9-13-5-6-14(15)8-13/h3-4,7,13-15,17H,5-6,8-10H2,1-2H3
InChIKeyLLNKBCCNKPPJCB-UHFFFAOYSA-N
MW307.27 g/mol
LogP5.57
Rot. Bonds3

About 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 55198191) has the molecular formula C17H23Br and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID55198191
Molecular FormulaC17H23Br
Molecular Weight307.27 g/mol
Exact Mass306.10
IUPAC Name2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCc1ccc(C)c(C(Br)CC2CC3CCC2C3)c1
InChIInChI=1S/C17H23Br/c1-11-3-4-12(2)16(7-11)17(18)10-15-9-13-5-6-14(15)8-13/h3-4,7,13-15,17H,5-6,8-10H2,1-2H3
InChIKeyLLNKBCCNKPPJCB-UHFFFAOYSA-N
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.27
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-2-(2-chloro-4,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 115484866
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198185
2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444757
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-bromo-5-methylphenyl)-N-methylethanamine
CID 105012696
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)ethanol
CID 106790580
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63443197
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4,5-trimethylphenyl)ethanol
CID 115807086
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-dimethylphenyl)methyl]methanamine
CID 63689969
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)-N-methylethanamine
CID 106792090
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]oxolane
CID 65157773
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylphenyl)-N-methylethanamine
CID 43480253
2-[2-chloro-2-(2-ethoxy-5-methylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444504

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane (CID 55198191) is 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane is Cc1ccc(C)c(C(Br)CC2CC3CCC2C3)c1.
What is the InChIKey of 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is LLNKBCCNKPPJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Br/c1-11-3-4-12(2)16(7-11)17(18)10-15-9-13-5-6-14(15)8-13/h3-4,7,13-15,17H,5-6,8-10H2,1-2H3.
What are the key properties of 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 307.27 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 55198191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).