2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane

C19H33BrO — CID 114773325

IUPAC2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane
SMILESCC1CC(OC2(CBr)C3CCC(C3)C2(C)C)CC(C)(C)C1
InChIInChI=1S/C19H33BrO/c1-13-8-16(11-17(2,3)10-13)21-19(12-20)15-7-6-14(9-15)18(19,4)5/h13-16H,6-12H2,1-5H3
InChIKeyHVCCBKOGHGWZRC-UHFFFAOYSA-N
MW357.38 g/mol
LogP5.81
Rot. Bonds3

About 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane

2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane (PubChem CID 114773325) has the molecular formula C19H33BrO and a molecular weight of 357.38 g/mol. Its IUPAC name is 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane
PubChem CID114773325
Molecular FormulaC19H33BrO
Molecular Weight357.38 g/mol
Exact Mass356.17
IUPAC Name2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane
SMILESCC1CC(OC2(CBr)C3CCC(C3)C2(C)C)CC(C)(C)C1
InChIInChI=1S/C19H33BrO/c1-13-8-16(11-17(2,3)10-13)21-19(12-20)15-7-6-14(9-15)18(19,4)5/h13-16H,6-12H2,1-5H3
InChIKeyHVCCBKOGHGWZRC-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.38
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane with MolForge

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Related Compounds

2-cyclobutyloxy-2-(iodomethyl)-3,3-dimethylbicyclo[2.2.1]heptane
CID 114773933
2-(bromomethyl)-3,3-dimethyl-2-(1,1,1-trifluoropropan-2-yloxy)bicyclo[2.2.1]heptane
CID 114774562
3-(4-bromobutoxy)-1,1,5-trimethylcyclohexane
CID 43165211
2-[1-(3,3,5-trimethylcyclohexyl)oxycyclobutyl]ethanamine
CID 103273206
N-methyl-1-[1-(3,3,5-trimethylcyclohexyl)oxycyclopentyl]methanamine
CID 55036865
1-bromo-4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzene
CID 63458050
3-(2-bromocyclopentyl)oxy-1,1,5-trimethylcyclohexane
CID 63473870
N-ethyl-2-[1-(3,3,5-trimethylcyclohexyl)oxycyclobutyl]ethanamine
CID 103273209
(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 71616044
2-ethyl-2-methyl-3-(3,3,5-trimethylcyclohexyl)oxycyclobutan-1-amine
CID 66357421
3-(3-chloro-2,2-dimethylcyclobutyl)oxy-1,1,5-trimethylcyclohexane
CID 66345749
3-(3,3,5-trimethylcyclohexyl)oxycyclobutan-1-ol
CID 66368346

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane?
The IUPAC name of 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane (CID 114773325) is 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane?
The canonical SMILES for 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane is CC1CC(OC2(CBr)C3CCC(C3)C2(C)C)CC(C)(C)C1.
What is the InChIKey of 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane?
The InChIKey is HVCCBKOGHGWZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BrO/c1-13-8-16(11-17(2,3)10-13)21-19(12-20)15-7-6-14(9-15)18(19,4)5/h13-16H,6-12H2,1-5H3.
What are the key properties of 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane?
2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane has a molecular weight of 357.38 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,3-dimethyl-2-(3,3,5-trimethylcyclohexyl)oxybicyclo[2.2.1]heptane is sourced from PubChem (CID 114773325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).