1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol

C17H25BrO3 — CID 103522872

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol
SMILESCOc1ccc(C2(O)CCCC(C)(C)CC2)c(OC)c1Br
InChIInChI=1S/C17H25BrO3/c1-16(2)8-5-9-17(19,11-10-16)12-6-7-13(20-3)14(18)15(12)21-4/h6-7,19H,5,8-11H2,1-4H3
InChIKeyXOWIZJLWVIWGEE-UHFFFAOYSA-N
MW357.29 g/mol
LogP4.64
Rot. Bonds3

About 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol

1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol (PubChem CID 103522872) has the molecular formula C17H25BrO3 and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol
PubChem CID103522872
Molecular FormulaC17H25BrO3
Molecular Weight357.29 g/mol
Exact Mass356.10
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol
SMILESCOc1ccc(C2(O)CCCC(C)(C)CC2)c(OC)c1Br
InChIInChI=1S/C17H25BrO3/c1-16(2)8-5-9-17(19,11-10-16)12-6-7-13(20-3)14(18)15(12)21-4/h6-7,19H,5,8-11H2,1-4H3
InChIKeyXOWIZJLWVIWGEE-UHFFFAOYSA-N
XLogP4.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxy-5-methylphenyl)-4,4-dimethylcycloheptan-1-ol
CID 65085746
1-(3-bromo-2,4-dimethoxyphenyl)-3-propan-2-ylcyclohexan-1-ol
CID 107449740
1-(3-bromo-2,4-dimethoxyphenyl)cyclopropan-1-amine
CID 84809618
1-(4-methoxy-2-methylphenyl)-4,4-dimethylcycloheptan-1-ol
CID 65313647
[1-(3-bromo-2,4-dimethoxyphenyl)cyclopentyl]methanamine
CID 117499488
1-(2-fluoro-4-methoxyphenyl)-4,4-dimethylcycloheptan-1-ol
CID 103395024
4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol
CID 65085438
1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol
CID 106644450
4,4-dimethyl-1-(2-methylphenyl)cycloheptan-1-ol
CID 65086146
1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine
CID 103523023
1-(2-methoxy-3,4-dimethylphenyl)-3,3-dimethylcyclopentan-1-ol
CID 103432648
(3-bromo-2,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanol
CID 107181873

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol (CID 103522872) is 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol is COc1ccc(C2(O)CCCC(C)(C)CC2)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol?
The InChIKey is XOWIZJLWVIWGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO3/c1-16(2)8-5-9-17(19,11-10-16)12-6-7-13(20-3)14(18)15(12)21-4/h6-7,19H,5,8-11H2,1-4H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol?
1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol has a molecular weight of 357.29 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 103522872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).