8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane

C16H21Cl2N — CID 81151754

IUPAC8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane
SMILESClCc1ccc(N2CCC3(CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H21Cl2N/c17-12-13-3-4-15(14(18)11-13)19-9-7-16(8-10-19)5-1-2-6-16/h3-4,11H,1-2,5-10,12H2
InChIKeyRMKHGTZSSBWKLS-UHFFFAOYSA-N
MW298.26 g/mol
LogP5.24
Rot. Bonds2

About 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane

8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane (PubChem CID 81151754) has the molecular formula C16H21Cl2N and a molecular weight of 298.26 g/mol. Its IUPAC name is 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane
PubChem CID81151754
Molecular FormulaC16H21Cl2N
Molecular Weight298.26 g/mol
Exact Mass297.11
IUPAC Name8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane
SMILESClCc1ccc(N2CCC3(CCCC3)CC2)c(Cl)c1
InChIInChI=1S/C16H21Cl2N/c17-12-13-3-4-15(14(18)11-13)19-9-7-16(8-10-19)5-1-2-6-16/h3-4,11H,1-2,5-10,12H2
InChIKeyRMKHGTZSSBWKLS-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.26
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane 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 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane?
The IUPAC name of 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane (CID 81151754) is 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane is ClCc1ccc(N2CCC3(CCCC3)CC2)c(Cl)c1.
What is the InChIKey of 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane?
The InChIKey is RMKHGTZSSBWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N/c17-12-13-3-4-15(14(18)11-13)19-9-7-16(8-10-19)5-1-2-6-16/h3-4,11H,1-2,5-10,12H2.
What are the key properties of 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane?
8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane has a molecular weight of 298.26 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-4-(chloromethyl)phenyl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 81151754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).