5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane

C13H16BrN — CID 131123654

IUPAC5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESBrCc1ccc(N2CCC3(CC3)C2)cc1
InChIInChI=1S/C13H16BrN/c14-9-11-1-3-12(4-2-11)15-8-7-13(10-15)5-6-13/h1-4H,5-10H2
InChIKeyGHMLZXJIKSPNTD-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.57
Rot. Bonds2

About 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane

5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane (PubChem CID 131123654) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane
PubChem CID131123654
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane
SMILESBrCc1ccc(N2CCC3(CC3)C2)cc1
InChIInChI=1S/C13H16BrN/c14-9-11-1-3-12(4-2-11)15-8-7-13(10-15)5-6-13/h1-4H,5-10H2
InChIKeyGHMLZXJIKSPNTD-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane?
The IUPAC name of 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane (CID 131123654) is 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane.
What is the SMILES notation for 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane?
The canonical SMILES for 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane is BrCc1ccc(N2CCC3(CC3)C2)cc1.
What is the InChIKey of 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane?
The InChIKey is GHMLZXJIKSPNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c14-9-11-1-3-12(4-2-11)15-8-7-13(10-15)5-6-13/h1-4H,5-10H2.
What are the key properties of 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane?
5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane has a molecular weight of 266.18 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(bromomethyl)phenyl]-5-azaspiro[2.4]heptane is sourced from PubChem (CID 131123654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).