1-bromo-3-methylbutan-2-ol

C5H11BrO — CID 13102052

IUPAC1-bromo-3-methylbutan-2-ol
SMILESCC(C)C(O)CBr
InChIInChI=1S/C5H11BrO/c1-4(2)5(7)3-6/h4-5,7H,3H2,1-2H3
InChIKeyBTPUKUMEVJBTRZ-UHFFFAOYSA-N
MW167.05 g/mol
LogP1.40
Rot. Bonds2

About 1-bromo-3-methylbutan-2-ol

1-bromo-3-methylbutan-2-ol (PubChem CID 13102052) has the molecular formula C5H11BrO and a molecular weight of 167.05 g/mol. Its IUPAC name is 1-bromo-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-bromo-3-methylbutan-2-ol
PubChem CID13102052
Molecular FormulaC5H11BrO
Molecular Weight167.05 g/mol
Exact Mass166.00
IUPAC Name1-bromo-3-methylbutan-2-ol
SMILESCC(C)C(O)CBr
InChIInChI=1S/C5H11BrO/c1-4(2)5(7)3-6/h4-5,7H,3H2,1-2H3
InChIKeyBTPUKUMEVJBTRZ-UHFFFAOYSA-N
XLogP1.40
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.05
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-3-methylbutan-2-ol 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 1-bromo-3-methylbutan-2-ol?
The IUPAC name of 1-bromo-3-methylbutan-2-ol (CID 13102052) is 1-bromo-3-methylbutan-2-ol.
What is the SMILES notation for 1-bromo-3-methylbutan-2-ol?
The canonical SMILES for 1-bromo-3-methylbutan-2-ol is CC(C)C(O)CBr.
What is the InChIKey of 1-bromo-3-methylbutan-2-ol?
The InChIKey is BTPUKUMEVJBTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BrO/c1-4(2)5(7)3-6/h4-5,7H,3H2,1-2H3.
What are the key properties of 1-bromo-3-methylbutan-2-ol?
1-bromo-3-methylbutan-2-ol has a molecular weight of 167.05 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylbutan-2-ol is sourced from PubChem (CID 13102052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).