2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol

C15H21BrO3 — CID 57334711

IUPAC2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol
SMILESCOc1cc(CC2CCCCC2O)cc(Br)c1OC
InChIInChI=1S/C15H21BrO3/c1-18-14-9-10(8-12(16)15(14)19-2)7-11-5-3-4-6-13(11)17/h8-9,11,13,17H,3-7H2,1-2H3
InChIKeyIDQRGCHJUZGJGW-UHFFFAOYSA-N
MW329.23 g/mol
LogP3.56
Rot. Bonds4

About 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol

2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol (PubChem CID 57334711) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol
PubChem CID57334711
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol
SMILESCOc1cc(CC2CCCCC2O)cc(Br)c1OC
InChIInChI=1S/C15H21BrO3/c1-18-14-9-10(8-12(16)15(14)19-2)7-11-5-3-4-6-13(11)17/h8-9,11,13,17H,3-7H2,1-2H3
InChIKeyIDQRGCHJUZGJGW-UHFFFAOYSA-N
XLogP3.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol?
The IUPAC name of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol (CID 57334711) is 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol?
The canonical SMILES for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol is COc1cc(CC2CCCCC2O)cc(Br)c1OC.
What is the InChIKey of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol?
The InChIKey is IDQRGCHJUZGJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-18-14-9-10(8-12(16)15(14)19-2)7-11-5-3-4-6-13(11)17/h8-9,11,13,17H,3-7H2,1-2H3.
What are the key properties of 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol?
2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol has a molecular weight of 329.23 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 57334711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).