2-(bromomethyl)-4-heptyl-5-methylmorpholine

C13H26BrNO — CID 81209581

IUPAC2-(bromomethyl)-4-heptyl-5-methylmorpholine
SMILESCCCCCCCN1CC(CBr)OCC1C
InChIInChI=1S/C13H26BrNO/c1-3-4-5-6-7-8-15-10-13(9-14)16-11-12(15)2/h12-13H,3-11H2,1-2H3
InChIKeyBGDUUZPGNVARMM-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.44
Rot. Bonds7

About 2-(bromomethyl)-4-heptyl-5-methylmorpholine

2-(bromomethyl)-4-heptyl-5-methylmorpholine (PubChem CID 81209581) has the molecular formula C13H26BrNO and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-(bromomethyl)-4-heptyl-5-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-heptyl-5-methylmorpholine
PubChem CID81209581
Molecular FormulaC13H26BrNO
Molecular Weight292.26 g/mol
Exact Mass291.12
IUPAC Name2-(bromomethyl)-4-heptyl-5-methylmorpholine
SMILESCCCCCCCN1CC(CBr)OCC1C
InChIInChI=1S/C13H26BrNO/c1-3-4-5-6-7-8-15-10-13(9-14)16-11-12(15)2/h12-13H,3-11H2,1-2H3
InChIKeyBGDUUZPGNVARMM-UHFFFAOYSA-N
XLogP3.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-4-heptyl-5-methylmorpholine 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-(bromomethyl)-4-heptyl-5-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-heptyl-5-methylmorpholine (CID 81209581) is 2-(bromomethyl)-4-heptyl-5-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-heptyl-5-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-heptyl-5-methylmorpholine is CCCCCCCN1CC(CBr)OCC1C.
What is the InChIKey of 2-(bromomethyl)-4-heptyl-5-methylmorpholine?
The InChIKey is BGDUUZPGNVARMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO/c1-3-4-5-6-7-8-15-10-13(9-14)16-11-12(15)2/h12-13H,3-11H2,1-2H3.
What are the key properties of 2-(bromomethyl)-4-heptyl-5-methylmorpholine?
2-(bromomethyl)-4-heptyl-5-methylmorpholine has a molecular weight of 292.26 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-heptyl-5-methylmorpholine is sourced from PubChem (CID 81209581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).