2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane

C15H19BrClN — CID 114279392

IUPAC2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane
SMILESClc1ccc(N2CCC3(CCCC3)C2)c(CBr)c1
InChIInChI=1S/C15H19BrClN/c16-10-12-9-13(17)3-4-14(12)18-8-7-15(11-18)5-1-2-6-15/h3-4,9H,1-2,5-8,10-11H2
InChIKeyWIPAZLQGKBJSBD-UHFFFAOYSA-N
MW328.68 g/mol
LogP5.01
Rot. Bonds2

About 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane

2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane (PubChem CID 114279392) has the molecular formula C15H19BrClN and a molecular weight of 328.68 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane
PubChem CID114279392
Molecular FormulaC15H19BrClN
Molecular Weight328.68 g/mol
Exact Mass327.04
IUPAC Name2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane
SMILESClc1ccc(N2CCC3(CCCC3)C2)c(CBr)c1
InChIInChI=1S/C15H19BrClN/c16-10-12-9-13(17)3-4-14(12)18-8-7-15(11-18)5-1-2-6-15/h3-4,9H,1-2,5-8,10-11H2
InChIKeyWIPAZLQGKBJSBD-UHFFFAOYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.68
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane?
The IUPAC name of 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane (CID 114279392) is 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane.
What is the SMILES notation for 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane?
The canonical SMILES for 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane is Clc1ccc(N2CCC3(CCCC3)C2)c(CBr)c1.
What is the InChIKey of 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane?
The InChIKey is WIPAZLQGKBJSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClN/c16-10-12-9-13(17)3-4-14(12)18-8-7-15(11-18)5-1-2-6-15/h3-4,9H,1-2,5-8,10-11H2.
What are the key properties of 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane?
2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane has a molecular weight of 328.68 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane is sourced from PubChem (CID 114279392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).