1-bromo-3-propan-2-yladamantane

C13H21Br — CID 2825186

IUPAC1-bromo-3-propan-2-yladamantane
SMILESCC(C)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C13H21Br/c1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12/h9-11H,3-8H2,1-2H3
InChIKeyIOPVEZQBHDNEEW-UHFFFAOYSA-N
MW257.21 g/mol
LogP4.38
Rot. Bonds1

About 1-bromo-3-propan-2-yladamantane

1-bromo-3-propan-2-yladamantane (PubChem CID 2825186) has the molecular formula C13H21Br and a molecular weight of 257.21 g/mol. Its IUPAC name is 1-bromo-3-propan-2-yladamantane.

Molecular Properties

Compound Name1-bromo-3-propan-2-yladamantane
PubChem CID2825186
Molecular FormulaC13H21Br
Molecular Weight257.21 g/mol
Exact Mass256.08
IUPAC Name1-bromo-3-propan-2-yladamantane
SMILESCC(C)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C13H21Br/c1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12/h9-11H,3-8H2,1-2H3
InChIKeyIOPVEZQBHDNEEW-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-propan-2-yladamantane?
The IUPAC name of 1-bromo-3-propan-2-yladamantane (CID 2825186) is 1-bromo-3-propan-2-yladamantane.
What is the SMILES notation for 1-bromo-3-propan-2-yladamantane?
The canonical SMILES for 1-bromo-3-propan-2-yladamantane is CC(C)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 1-bromo-3-propan-2-yladamantane?
The InChIKey is IOPVEZQBHDNEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br/c1-9(2)12-4-10-3-11(5-12)7-13(14,6-10)8-12/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-bromo-3-propan-2-yladamantane?
1-bromo-3-propan-2-yladamantane has a molecular weight of 257.21 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-propan-2-yladamantane is sourced from PubChem (CID 2825186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).