2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane

C19H27IO — CID 114774646

IUPAC2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCc1ccccc1C(CI)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H27IO/c1-13-7-5-6-8-15(13)16(12-20)21-17-11-14-9-10-19(17,4)18(14,2)3/h5-8,14,16-17H,9-12H2,1-4H3
InChIKeyDICRRYRYTMBTDZ-UHFFFAOYSA-N
MW398.33 g/mol
LogP5.70
Rot. Bonds4

About 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane

2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 114774646) has the molecular formula C19H27IO and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID114774646
Molecular FormulaC19H27IO
Molecular Weight398.33 g/mol
Exact Mass398.11
IUPAC Name2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCc1ccccc1C(CI)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C19H27IO/c1-13-7-5-6-8-15(13)16(12-20)21-17-11-14-9-10-19(17,4)18(14,2)3/h5-8,14,16-17H,9-12H2,1-4H3
InChIKeyDICRRYRYTMBTDZ-UHFFFAOYSA-N
XLogP5.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-chlorophenyl)-2-iodoethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 114774676
3-[2-iodo-1-(2-methylphenyl)ethoxy]oxetane
CID 102607696
triphenyl-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phosphanium tetrafluoroborate
CID 10458709
1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene
CID 114775179
1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene
CID 114772958
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 100810555
(1S,2S,4R)-1,7,7-trimethyl-2-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
CID 6581459
(1S,2S,4S)-1,7,7-trimethyl-2-[4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenoxy]bicyclo[2.2.1]heptane
CID 99978546
1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene
CID 114773988
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-phenylbutanoate
CID 15524551
3-methyl-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]benzenecarbothioamide
CID 107108954
(1S)-2-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 59093744

Frequently Asked Questions

What is the IUPAC name of 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 114774646) is 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane is Cc1ccccc1C(CI)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is DICRRYRYTMBTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27IO/c1-13-7-5-6-8-15(13)16(12-20)21-17-11-14-9-10-19(17,4)18(14,2)3/h5-8,14,16-17H,9-12H2,1-4H3.
What are the key properties of 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane?
2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 398.33 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 114774646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).