1-[5-bromo-2-(chloromethyl)phenyl]azocane

C14H19BrClN — CID 43365159

IUPAC1-[5-bromo-2-(chloromethyl)phenyl]azocane
SMILESClCc1ccc(Br)cc1N1CCCCCCC1
InChIInChI=1S/C14H19BrClN/c15-13-7-6-12(11-16)14(10-13)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9,11H2
InChIKeyHRTGLFIKGHNWOP-UHFFFAOYSA-N
MW316.67 g/mol
LogP4.96
Rot. Bonds2

About 1-[5-bromo-2-(chloromethyl)phenyl]azocane

1-[5-bromo-2-(chloromethyl)phenyl]azocane (PubChem CID 43365159) has the molecular formula C14H19BrClN and a molecular weight of 316.67 g/mol. Its IUPAC name is 1-[5-bromo-2-(chloromethyl)phenyl]azocane.

Molecular Properties

Compound Name1-[5-bromo-2-(chloromethyl)phenyl]azocane
PubChem CID43365159
Molecular FormulaC14H19BrClN
Molecular Weight316.67 g/mol
Exact Mass315.04
IUPAC Name1-[5-bromo-2-(chloromethyl)phenyl]azocane
SMILESClCc1ccc(Br)cc1N1CCCCCCC1
InChIInChI=1S/C14H19BrClN/c15-13-7-6-12(11-16)14(10-13)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9,11H2
InChIKeyHRTGLFIKGHNWOP-UHFFFAOYSA-N
XLogP4.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[5-bromo-2-(chloromethyl)phenyl]azocane 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-[5-bromo-2-(chloromethyl)phenyl]azocane?
The IUPAC name of 1-[5-bromo-2-(chloromethyl)phenyl]azocane (CID 43365159) is 1-[5-bromo-2-(chloromethyl)phenyl]azocane.
What is the SMILES notation for 1-[5-bromo-2-(chloromethyl)phenyl]azocane?
The canonical SMILES for 1-[5-bromo-2-(chloromethyl)phenyl]azocane is ClCc1ccc(Br)cc1N1CCCCCCC1.
What is the InChIKey of 1-[5-bromo-2-(chloromethyl)phenyl]azocane?
The InChIKey is HRTGLFIKGHNWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN/c15-13-7-6-12(11-16)14(10-13)17-8-4-2-1-3-5-9-17/h6-7,10H,1-5,8-9,11H2.
What are the key properties of 1-[5-bromo-2-(chloromethyl)phenyl]azocane?
1-[5-bromo-2-(chloromethyl)phenyl]azocane has a molecular weight of 316.67 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(chloromethyl)phenyl]azocane is sourced from PubChem (CID 43365159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).