1,3-dibromo-5-butyladamantane

C14H22Br2 — CID 86003158

IUPAC1,3-dibromo-5-butyladamantane
SMILESCCCCC12CC3CC(Br)(CC(Br)(C3)C1)C2
InChIInChI=1S/C14H22Br2/c1-2-3-4-12-5-11-6-13(15,8-12)10-14(16,7-11)9-12/h11H,2-10H2,1H3
InChIKeyVQGSVFJIVZQCLE-UHFFFAOYSA-N
MW350.14 g/mol
LogP5.43
Rot. Bonds3

About 1,3-dibromo-5-butyladamantane

1,3-dibromo-5-butyladamantane (PubChem CID 86003158) has the molecular formula C14H22Br2 and a molecular weight of 350.14 g/mol. Its IUPAC name is 1,3-dibromo-5-butyladamantane.

Molecular Properties

Compound Name1,3-dibromo-5-butyladamantane
PubChem CID86003158
Molecular FormulaC14H22Br2
Molecular Weight350.14 g/mol
Exact Mass348.01
IUPAC Name1,3-dibromo-5-butyladamantane
SMILESCCCCC12CC3CC(Br)(CC(Br)(C3)C1)C2
InChIInChI=1S/C14H22Br2/c1-2-3-4-12-5-11-6-13(15,8-12)10-14(16,7-11)9-12/h11H,2-10H2,1H3
InChIKeyVQGSVFJIVZQCLE-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.14
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-dibromo-5-butyladamantane 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 1,3-dibromo-5-butyladamantane?
The IUPAC name of 1,3-dibromo-5-butyladamantane (CID 86003158) is 1,3-dibromo-5-butyladamantane.
What is the SMILES notation for 1,3-dibromo-5-butyladamantane?
The canonical SMILES for 1,3-dibromo-5-butyladamantane is CCCCC12CC3CC(Br)(CC(Br)(C3)C1)C2.
What is the InChIKey of 1,3-dibromo-5-butyladamantane?
The InChIKey is VQGSVFJIVZQCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Br2/c1-2-3-4-12-5-11-6-13(15,8-12)10-14(16,7-11)9-12/h11H,2-10H2,1H3.
What are the key properties of 1,3-dibromo-5-butyladamantane?
1,3-dibromo-5-butyladamantane has a molecular weight of 350.14 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-butyladamantane is sourced from PubChem (CID 86003158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).