(3-bromo-5,7-dimethyl-1-adamantyl)methanol

C13H21BrO — CID 86702092

IUPAC(3-bromo-5,7-dimethyl-1-adamantyl)methanol
SMILESCC12CC3(C)CC(Br)(C1)CC(CO)(C2)C3
InChIInChI=1S/C13H21BrO/c1-10-3-11(2)5-12(4-10,9-15)8-13(14,6-10)7-11/h15H,3-9H2,1-2H3
InChIKeyCNWVDLCYZRZFJH-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.49
Rot. Bonds1

About (3-bromo-5,7-dimethyl-1-adamantyl)methanol

(3-bromo-5,7-dimethyl-1-adamantyl)methanol (PubChem CID 86702092) has the molecular formula C13H21BrO and a molecular weight of 273.21 g/mol. Its IUPAC name is (3-bromo-5,7-dimethyl-1-adamantyl)methanol.

Molecular Properties

Compound Name(3-bromo-5,7-dimethyl-1-adamantyl)methanol
PubChem CID86702092
Molecular FormulaC13H21BrO
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name(3-bromo-5,7-dimethyl-1-adamantyl)methanol
SMILESCC12CC3(C)CC(Br)(C1)CC(CO)(C2)C3
InChIInChI=1S/C13H21BrO/c1-10-3-11(2)5-12(4-10,9-15)8-13(14,6-10)7-11/h15H,3-9H2,1-2H3
InChIKeyCNWVDLCYZRZFJH-UHFFFAOYSA-N
XLogP3.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3-bromo-5,7-dimethyl-1-adamantyl)methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5,7-dimethyl-1-adamantyl)methanol?
The IUPAC name of (3-bromo-5,7-dimethyl-1-adamantyl)methanol (CID 86702092) is (3-bromo-5,7-dimethyl-1-adamantyl)methanol.
What is the SMILES notation for (3-bromo-5,7-dimethyl-1-adamantyl)methanol?
The canonical SMILES for (3-bromo-5,7-dimethyl-1-adamantyl)methanol is CC12CC3(C)CC(Br)(C1)CC(CO)(C2)C3.
What is the InChIKey of (3-bromo-5,7-dimethyl-1-adamantyl)methanol?
The InChIKey is CNWVDLCYZRZFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrO/c1-10-3-11(2)5-12(4-10,9-15)8-13(14,6-10)7-11/h15H,3-9H2,1-2H3.
What are the key properties of (3-bromo-5,7-dimethyl-1-adamantyl)methanol?
(3-bromo-5,7-dimethyl-1-adamantyl)methanol has a molecular weight of 273.21 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-5,7-dimethyl-1-adamantyl)methanol is sourced from PubChem (CID 86702092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).