2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane

C17H23BrO — CID 55198185

IUPAC2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(C(Br)CC2CC3CCC2C3)c(C)c1
InChIInChI=1S/C17H23BrO/c1-11-7-15(19-2)5-6-16(11)17(18)10-14-9-12-3-4-13(14)8-12/h5-7,12-14,17H,3-4,8-10H2,1-2H3
InChIKeyDELRHBMVUSWEOY-UHFFFAOYSA-N
MW323.27 g/mol
LogP5.27
Rot. Bonds4

About 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane

2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane (PubChem CID 55198185) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
PubChem CID55198185
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(C(Br)CC2CC3CCC2C3)c(C)c1
InChIInChI=1S/C17H23BrO/c1-11-7-15(19-2)5-6-16(11)17(18)10-14-9-12-3-4-13(14)8-12/h5-7,12-14,17H,3-4,8-10H2,1-2H3
InChIKeyDELRHBMVUSWEOY-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.27
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]bicyclo[2.2.1]heptane
CID 63443197
2-[2-bromo-2-(2,5-dimethylphenyl)ethyl]bicyclo[2.2.1]heptane
CID 55198191
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4-dimethoxyphenyl)ethanol
CID 61087143
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]oxolane
CID 65158018
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-methoxy-2-methylaniline
CID 79555117
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-bromo-5-methoxyphenyl)-N-ethylethanamine
CID 105167818
1-(1-bromopropyl)-4-methoxy-2-methylbenzene
CID 61097886
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)ethanol
CID 106790580
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,4,5-trimethylphenyl)ethanol
CID 115807086
2-[2-bromo-2-(2,5-dichlorophenyl)ethyl]bicyclo[2.2.1]heptane
CID 63444757
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methoxy-4-methylphenyl)-N-methylethanamine
CID 106792090

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane (CID 55198185) is 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane is COc1ccc(C(Br)CC2CC3CCC2C3)c(C)c1.
What is the InChIKey of 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
The InChIKey is DELRHBMVUSWEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO/c1-11-7-15(19-2)5-6-16(11)17(18)10-14-9-12-3-4-13(14)8-12/h5-7,12-14,17H,3-4,8-10H2,1-2H3.
What are the key properties of 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane?
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane has a molecular weight of 323.27 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 55198185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).