2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane

C15H28BrNO — CID 112748024

IUPAC2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane
SMILESCC(Br)CC1CCCCCN1CC1CCOCC1
InChIInChI=1S/C15H28BrNO/c1-13(16)11-15-5-3-2-4-8-17(15)12-14-6-9-18-10-7-14/h13-15H,2-12H2,1H3
InChIKeyHMNFNTUHJBHYRB-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.83
Rot. Bonds4

About 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane

2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane (PubChem CID 112748024) has the molecular formula C15H28BrNO and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane.

Molecular Properties

Compound Name2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane
PubChem CID112748024
Molecular FormulaC15H28BrNO
Molecular Weight318.30 g/mol
Exact Mass317.14
IUPAC Name2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane
SMILESCC(Br)CC1CCCCCN1CC1CCOCC1
InChIInChI=1S/C15H28BrNO/c1-13(16)11-15-5-3-2-4-8-17(15)12-14-6-9-18-10-7-14/h13-15H,2-12H2,1H3
InChIKeyHMNFNTUHJBHYRB-UHFFFAOYSA-N
XLogP3.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane 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 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane?
The IUPAC name of 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane (CID 112748024) is 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane.
What is the SMILES notation for 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane?
The canonical SMILES for 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane is CC(Br)CC1CCCCCN1CC1CCOCC1.
What is the InChIKey of 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane?
The InChIKey is HMNFNTUHJBHYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO/c1-13(16)11-15-5-3-2-4-8-17(15)12-14-6-9-18-10-7-14/h13-15H,2-12H2,1H3.
What are the key properties of 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane?
2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane has a molecular weight of 318.30 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropyl)-1-(oxan-4-ylmethyl)azepane is sourced from PubChem (CID 112748024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).